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REVIEW 2 major objections 5 minor 74 references

Diffusion of acceptor dopants in monoclinic $\beta$-Ga$_2$O$_3$

T0 review · 2 major / 5 minor · reviewed 2026-08-06 · deepseek-v4-flash

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Pith's one-line read Acceptor diffusion in beta-Ga2O3 is strongly anisotropic, and Mg and Ca are the only promising dopants while Au fails due to a >5 eV incorporation barrier.

desk verdict Solid, usable DFT screening of eight acceptors in beta-Ga2O3; the ranking is plausible but the b/c-only migration network is a real, acknowledged limitation. read the letter →

arxiv 2507.00906 v1 pith:735WTS5F submitted 2025-07-01 cond-mat.mtrl-sci physics.comp-ph

Channyung Lee , Michael A. Scarpulla , Elif Ertekin , Joel B. Varley This is my paper
classification cond-mat.mtrl-sciphysics.comp-ph
keywords beta-Ga2O3acceptordiffusionfirst-principlescalculationsmigrationbarrierstrap-limitedionimplantationdeepacceptors
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

This paper uses first-principles calculations to work out how eight candidate acceptor dopants—gold, calcium, cobalt, copper, iron, magnesium, manganese, and nickel—move through monoclinic beta-Ga2O3, the leading ultra-wide-bandgap semiconductor for power electronics. The central finding is that acceptor diffusion is strongly anisotropic, faster along the b axis than the c axis, and that a dopant's usefulness is set by the larger of two activation energies: the barrier to migrate as an interstitial and the barrier to lock into a substitutional lattice site. Calcium and magnesium come out as the most promising dopants, gold is ruled out because its incorporation barrier exceeds 5 eV, and cobalt and iron stand out as thermally stable. The result matters because it gives device engineers a concrete, mechanism-based menu for choosing compensating acceptors in semi-insulating layers.

What carries the argument

The load-bearing objects are split-interstitial defect chains of the form $X\text{-}V_{\text{Ga}}\text{-}{\rm Ga}$, in which the acceptor and a host gallium share interstitial sites around a gallium vacancy; these are the stable configurations found for most of the dopants. Migration barriers are computed with climbing-image nudged elastic band calculations, and activation energies are assembled from formation and binding energies: $E^i_{\text{diff}} = E^{\text{Ga}_i}_{\text{form}} + E^i_{\text{site}} + E^i_{\text{mig}}$ for interstitial diffusion, $E^i_{\text{inc}} = E^{\text{bind}} + E^{\text{Ga}_i}_{\text{mig}}$ for incorporation, and $E^{iB}_{\text{diss}} = E^i_{\text{mig}} + E^{\text{bind}}$ for dissociation of trapped complexes. The comparison of these competing energies is what produces the dopant ranking and the b-versus-c anisotropy.

What would settle it

Compute the a-axis migration barrier for any one of the eight acceptor interstitials with the same method; if a barrier comparable to or lower than the reported b-axis value appears, the anisotropy ranking and the dopant-specific recommendations would no longer be complete.

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Extended reading notes

Core claim

The paper claims that post-implantation interstitial diffusion and near-equilibrium trap-limited diffusion in $\beta$-Ga2O3 are both governed by competition between the activation energy for moving a dopant interstitial and the activation energy for attaching it to a host site. For interstitial diffusion, the rate-limiting step is the larger of $E^i_{\text{diff}}$ and $E^i_{\text{inc}}$, where the diffusion energy combines a gallium-interstitial formation term, the dopant site energy, and the dopant migration barrier, and the incorporation energy sums a split-interstitial binding energy with a gallium migration barrier. Under this rule, calcium has the lowest activation along the b axis and magnesium along the c axis, while gold's incorporation barrier of 5.52 eV makes it ineffective regardless of its low migration barrier. For trap-limited diffusion, the paper finds that magnesium has the lowest dissociation barriers along both axes, whereas cobalt and iron have the highest, implying they resist unwanted redistribution during high-temperature operation. Everything is evaluated along the b and c axes, which the authors argue are the dominant, lowest-barrier diffusion channels.

Load-bearing premise

The ranking assumes that only the b- and c-axis migration pathways are active, because the paper never computes a-axis migration barriers for these eight dopants.

Editorial extensions

If this is right

  • If the calculations are right, magnesium is the fastest acceptor under thermal in-diffusion, with the lowest trap dissociation barriers along both the b and c axes.
  • Calcium is the best choice for post-implantation activation along the b axis, because its incorporation barrier is lower than its diffusion barrier.
  • Gold is effectively unusable as a substitutional acceptor: it migrates easily but its incorporation barrier exceeds 5 eV, so it never locks into a lattice site.
  • Cobalt and iron should hold their positions under thermal stress, making them the best candidates when the goal is a stable semi-insulating layer.
  • Diffusion is faster along the b axis than the c axis for all eight dopants, so devices can be oriented to use the slower direction.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • A natural next step the paper leaves implicit is testing the a-axis pathways; the same split-interstitial machinery could be applied to those hops, and the ranking would be on firmer ground if their barriers turn out to be higher.
  • The framework transfers to other candidates, not just these eight: any acceptor that forms a split interstitial with gallium can be ranked by the same two-energy competition.
  • Experimental SIMS profiles should show implanted magnesium redistributing more along the b axis than the c axis and moving faster than cobalt or iron, which would directly test the predicted ordering.
  • If the anisotropy holds, growing devices with current flow along the c axis could serve as a design lever to reduce unwanted diffusion of thermally stable dopants.
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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

2 major / 5 minor

Summary. The paper reports first-principles DFT calculations of the diffusion of eight acceptor dopants (Au, Ca, Co, Cu, Fe, Mg, Mn, Ni) in monoclinic β-Ga2O3. Two mechanisms are considered: interstitial diffusion relevant to ion implantation and trap-limited diffusion relevant to thermal in-diffusion. From calculated site energies, migration barriers, and binding energies, the authors derive activation energies for diffusion, incorporation, and trap dissociation, and rank the dopants in terms of mobility and thermal stability. The central claims are that acceptor diffusion is strongly anisotropic along the b and c axes, that Ca and Mg are the most promising dopants under interstitial diffusion while Au is ineffective due to an incorporation barrier above 5 eV, and that Mg is the fastest under trap-limited diffusion while Co and Fe are the most thermally stable. The paper also gives annealing-temperature estimates and device-orientation recommendations based on the anisotropy.

Significance. If the central claim holds, the paper provides a valuable systematic survey of acceptor diffusion in an important ultra-wide-bandgap material, with direct implications for doping strategy and device processing. Strengths include the internally consistent NEB and binding-energy data, comparison with two experimental benchmarks (Fe out-diffusion and Mg redistribution), a clearly stated mechanistic model for both implantation and thermal-diffusion scenarios, and public availability of the underlying data on GitHub. The main caveat is that the diffusion network is restricted to b- and c-axis paths for all eight acceptors without computing a-axis pathways for any of them; because the anisotropy ranking and the device-orientation recommendation rest on this restriction, the significance of the quantitative rankings is conditional on that transfer. With additional validation of the a-axis exclusion and a sensitivity analysis of the Fermi-level dependence, the paper would be a strong contribution.

major comments (2)
  1. [Section III.C, Fig. 4, Tables I and II] The diffusion network is restricted to b- and c-axis paths for all eight acceptors. The a-axis conversion X_iaGa_ic -> X_icGa_ia is dismissed by analogy to Hommedal et al.'s Zn study, with no NEB calculation performed for any of the eight dopants. This is load-bearing because every species-specific ranking in Table I and Figures 5(a,b), and the device-orientation recommendation, assume that no competitive a-axis path exists. The manuscript itself acknowledges this gap in Section III.C ('a rigorous examination of all possible migration routes is crucial to fully elucidate the diffusion mechanisms'). I request that the authors either compute the relevant a-axis saddle points or alternative multi-hop paths for at least the dopants with the lowest b/c barriers (e.g., Cu, Mg, Ca), or provide a quantified argument establishing that a-axis paths are higher for all eight species. Without this, the central anisotropy claim is incomplete.
  2. [Section III.E, Eq. (8)] The absolute diffusion activation energies and the derived T_annealing values depend on E_Ga_i_form, which is estimated as approximately 2.0 eV for a Fermi level 'arbitrarily between 3.0 and 3.5 eV.' The rate-limiting step is defined as max(E_diff, E_inc), but E_diff includes E_Ga_i_form while E_inc (Eq. 10) does not. For dopants where E_diff and E_inc are close, the identification of the rate-limiting step is therefore sensitive to this choice. For example, along the b axis for Fe, E_inc = 2.13 + 0.61 = 2.74 eV, while E_diff = E_Ga_i_form + 0.38 eV; E_diff exceeds E_inc if E_Ga_i_form > 2.36 eV, which is within the plausible range of the stated 3.0-3.5 eV Fermi-level window. The authors should provide a sensitivity analysis over the full stated Fermi-level range and report how the rate-limiting step assignments and annealing temperatures change.
minor comments (5)
  1. [Section III.C] There is a typo in the sentence 'lower barriers than those long the a axis' — 'long' should be 'along.'
  2. [Figure 2 caption] The caption states 'Fermi level is at the conduction band maximum (CBM)' — CBM stands for conduction band minimum, not maximum. The intended meaning is clear, but the wording should be corrected.
  3. [References] Reference 21 and Reference 75 appear to be the same paper (Wong et al., Applied Physics Letters 113, 102103 (2018)); one of the duplicate entries should be removed and citations renumbered.
  4. [Tables I and II] The tables are referred to as both 'Table 1/2' and 'Table I/II' in the text; the notation should be made consistent.
  5. [Section III.F] For Ca and Mn, the text states that the proposed TLD mechanism is unlikely to apply, yet Figure 5(c) includes their dissociation activation energies 'for completeness.' It would be clearer to mark these entries as non-applicable in the figure rather than giving them equal visual weight to the other dopants.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: all barrier and site energies are computed from first principles, and cited prior DFT work supplies independent inputs rather than fitted targets.

full rationale

The derivation chain is self-contained with respect to the paper's central claims. All site energies, formation energies, binding energies, and migration barriers for the eight acceptors are obtained from DFT and ci-NEB calculations described in Section II and reported in Tables I–II and Figures 4–5; none of these quantities is fitted to the final rankings. The effective activation energies are assembled by explicit formulas (Eqs. 8–11 and 19–22) from independently computed components, so the ranking in Figures 5(a)–(c) is a derived prediction rather than a restatement of inputs. Prior work is used as input, not as the conclusion: the Ga-interstitial formation energy (~2.0 eV) and migration barrier (0.61 eV) are taken from Refs. 33, 34, and 61, and the trap-limited diffusion model from Hommedal et al. (Ref. 39); these are published DFT calculations with stated assumptions that do not include the present acceptor rankings. Although Refs. 33 and 31 share authors with the present paper, the cited values are independent prior calculations, so this self-citation is not evidence-circular and does not raise the circularity score. The only load-bearing assumption not computed here is the restriction to b/c-axis migration paths: Section III.C excludes a-axis hops by analogy to Zn (Ref. 39) and explicitly notes that "a rigorous examination of all possible migration routes is crucial to fully elucidate the diffusion mechanisms." That is a completeness and transfer assumption, not a circular reduction: no equation is definitionally equivalent to another, and no fitted parameter is relabeled as a prediction. Accordingly, no circular steps were identified.

Assumptions & free parameters 2 free parameters · 6 assumptions · 0 invented entities

The ranking rests on first-principles energetics, but several values are imported from prior studies (Ga_i formation energy, migration barriers), one Fermi level is chosen by hand, and two classes of pathways and traps are omitted. No new physical entity is introduced; the alternative traps for Ca and Mn are borrowed from prior literature. The main unquantified risk is that DFT errors, pathway omissions, or the arbitrary Fermi level shift the ordering of dopants with similar barriers.

free parameters (2)
  • Fermi level in interstitial diffusion scenario = 3.0 to 3.5 eV
    Set arbitrarily in Section III.E; controls the Ga_i formation energy and therefore E_diff and all derived annealing temperatures.
  • Annealing onset threshold = Gamma0 = 1e13 s^-1; Gamma = 1 s^-1
    Transition-state-theory choice in Section III.E converts E_diff into annealing temperatures; no system-specific attempt frequency is computed.
assumptions (6)
  • domain assumption PBE-GGA DFT with 400 eV cutoff and 320-atom supercells gives accurate enough defect formation energies and migration barriers for dopant ranking.
    PBE underestimates the band gap and charge-state energetics; no hybrid-functional barriers are computed for the acceptors, so absolute values carry systematic DFT error.
  • domain assumption After implantation annealing, acceptors are predominantly substitutional and diffuse via Ga interstitial kick-out; V_O-mediated diffusion is negligible for all eight dopants.
    Section III.B.1 transfers Peelaers et al.'s Mg-specific V_O result to the whole acceptor set without computing V_O pathways here.
  • domain assumption A-axis diffusion can be ignored for all acceptors because split-interstitial rotations have high barriers.
    Section III.C excludes a-axis paths using Hommedal et al.'s Zn analysis; no a-axis NEB calculations are presented for the eight dopants.
  • domain assumption The only traps relevant to trap-limited diffusion are VGa and substitutional XGa.
    Section III.F considers two trap types and notes Ca and Mn require alternative traps (IrGa, VOVGa, H) that are not computed.
  • domain assumption Ga interstitial formation energy is about 2.0 eV and its c-axis migration barrier is 0.61 eV under Ga-rich, insulating conditions.
    Imported from refs 33, 34, and 61 in Section III.E; errors here propagate into every E_diff and annealing temperature.
  • domain assumption FERE chemical potential corrections and Lany-Zunger finite-size corrections yield accurate formation energies.
    Used in Equations 1 through 5 and Methods; the corrections are standard but not separately benchmarked for each acceptor chemistry.

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Cite this review

Pith. "Pith review of Diffusion of acceptor dopants in monoclinic $\beta$-Ga$_2$O$_3$." pith.science (2026). https://pith.science/paper/735WTS5F

@misc{pith2026250700906,
  author       = {Pith},
  title        = {Pith review of: Diffusion of acceptor dopants in monoclinic $\beta$-Ga$_2$O$_3$},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/735WTS5F}},
  note         = {Machine review of arXiv:2507.00906}
}
abstract

$\beta$-Ga$_2$O$_3$ is a leading ultra-wide band gap semiconductor, but its performance depends on precise control over dopant incorporation and stability. In this work, we use first-principles calculations to systematically assess the diffusion behavior of eight potential deep-level substitutional acceptors (Au, Ca, Co, Cu, Fe, Mg, Mn, and Ni) in $\beta$-Ga$_2$O$_3$. We consider two key diffusion mechanisms: (i) interstitial diffusion under non-equilibrium conditions relevant to ion implantation, and (ii) trap-limited diffusion (TLD) under near-equilibrium thermal annealing conditions. Our results reveal a strong diffusion anisotropy along the b and c axes, with dopant behavior governed by competition between diffusion and incorporation (or dissociation) activation energies. Under interstitial diffusion, Ca$^{2+}_{\text{i}}$ and Mg$^{2+}_{\text{i}}$ show the most favorable combination of low migration and incorporation barriers, making them promising candidates for efficient doping along the b and c axes, respectively. In contrast, Au$^{+}_{\text{i}}$ diffuses readily, but exhibits an incorporation barrier that exceeds 5 eV, rendering it ineffective as a dopant. From a thermal stability perspective, Co$^{2+}_{\text{i}}$ shows poor activation but high diffusion barriers, which may suppress undesirable migration at elevated temperatures. Under trap-limited diffusion, the dissociation of dopant-host complexes controls mobility. Mg$^{2+}_{\text{i}}$ again emerges as a leading candidate, exhibiting the lowest dissociation barriers along both axes, whereas Co$^{2+}_{\text{i}}$ and Fe$^{2+}_{\text{i}}$ display the highest barriers, suggesting improved dopant retention under thermal stress. Our findings guide dopant selection by balancing activation and thermal stability, essential for robust semi-insulating substrates.

Figures

Figures reproduced from arXiv: 2507.00906 by the authors.

Figure 1
Figure 1. FIG. 1. Schematic illustration of acceptor diffusion mechanisms: (a) [PITH_FULL_IMAGE:figures/full_fig_p002_1.png] view at source ↗
Figure 2
Figure 2. FIG. 2. (a) Ball-and-stick models of the lowest energy configurations of acceptor dopants when diffusing as interstitials; Au [PITH_FULL_IMAGE:figures/full_fig_p004_2.png] view at source ↗
Figure 3
Figure 3. FIG. 3. (a) Schematic illustration of the interstitial diffusion mechanism along with (b) its associated diffusion profile, as expected under ion [PITH_FULL_IMAGE:figures/full_fig_p005_3.png] view at source ↗
Figures from the paper (2 more)
Figure 4
Figure 4. Figure 4: FIG. 4. Schematic illustrations of identified diffusion pathways of mobile acceptor interstitials (X [PITH_FULL_IMAGE:figures/full_fig_p008_4.png]
Figure 5
Figure 5. Figure 5: FIG. 5. Scatter plots showing the relationship between the activation energy for diffusion and incorporation for the interstitial diffusion [PITH_FULL_IMAGE:figures/full_fig_p010_5.png]

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Works this paper leans on

74 extracted references · 48 canonical work pages

  1. [1]

    Lee , author N

    author author C. Lee , author N. D. \ Rock , author A. Islam , author M. A. \ Scarpulla , \ and\ author E. Ertekin ,\ title title Electron–phonon effects and temperature-dependence of the electronic structure of monoclinic -Ga _2 O _3 , \ 10.1063/5.0131453 journal journal APL Materials \ volume 11 ( year 2023 ),\ 10.1063/5.0131453 ,\ note 011106 ,\ http:/...

    work page doi:10.1063/5.0131453

  2. [2]

    author author J. B. \ Varley , author B. Shen , \ and\ author M. Higashiwaki ,\ title title Wide bandgap semiconductor materials and devices , \ 10.1063/5.0100601 journal journal Journal of Applied Physics \ volume 131 ,\ pages 230401 ( year 2022 ) ,\ http://arxiv.org/abs/https://doi.org/10.1063/5.0100601 https://doi.org/10.1063/5.0100601 NoStop

    doi:10.1063/5.0100601

  3. [3]

    author author S. Fujita ,\ title title Wide-bandgap semiconductor materials: For their full bloom , \ 10.7567/jjap.54.030101 journal journal Japanese Journal of Applied Physics \ volume 54 ,\ pages 030101 ( year 2015 ) NoStop

    work page doi:10.7567/jjap.54.030101 2015

  4. [4]

    Higashiwaki , author A

    author author M. Higashiwaki , author A. Kuramata , author H. Murakami , \ and\ author Y. Kumagai ,\ title title State-of-the-art technologies of gallium oxide power devices , \ 10.1088/1361-6463/aa7aff journal journal Journal of Physics D: Applied Physics \ volume 50 ,\ pages 333002 ( year 2017 ) NoStop

    work page doi:10.1088/1361-6463/aa7aff

  5. [5]

    Kim , author J.-H

    author author M. Kim , author J.-H. \ Seo , author U. Singisetti , \ and\ author Z. Ma ,\ title title Recent advances in free-standing single crystalline wide band-gap semiconductors and their applications: Gan , sic , zno , -ga _2 o _3 , and diamond , \ 10.1039/C7TC02221B journal journal J. Mater. Chem. C \ volume 5 ,\ pages 8338--8354 ( year 2017 ) NoStop

    work page doi:10.1039/c7tc02221b

  6. [6]

    author author M. D. \ McCluskey ,\ title title Point defects in Ga _2 O _3 , \ 10.1063/1.5142195 journal journal Journal of Applied Physics \ volume 127 ,\ pages 101101 ( year 2020 ) ,\ http://arxiv.org/abs/https://doi.org/10.1063/1.5142195 https://doi.org/10.1063/1.5142195 NoStop

    doi:10.1063/1.5142195 2020

  7. [7]

    author author M. Higashiwaki ,\ title title -Ga _2 O _3 material properties, growth technologies, and devices: a review , \ 10.1007/s43673-021-00033-0 journal journal AAPPS Bulletin \ volume 32 ,\ pages 3 ( year 2022 ) NoStop

    doi:10.1007/s43673-021-00033-0 2022

  8. [8]

    author author A. T. \ Neal , author S. Mou , author S. Rafique , author H. Zhao , author E. Ahmadi , author J. S. \ Speck , author K. T. \ Stevens , author J. D. \ Blevins , author D. B. \ Thomson , author N. Moser , author K. D. \ Chabak , \ and\ author G. H. \ Jessen ,\ title title Donors and deep acceptors in -Ga _2 O _3 , \ 10.1063/1.5034474 journal j...

    doi:10.1063/1.5034474

Show all 74 references
  1. [9]

    Sharma , author M

    author author R. Sharma , author M. E. \ Law , author F. Ren , author A. Y. \ Polyakov , \ and\ author S. J. \ Pearton ,\ title title Diffusion of dopants and impurities in -Ga _2 O _3 , \ 10.1116/6.0001307 journal journal Journal of Vacuum Science & Technology A \ volume 39 ,...

    doi

  2. [10]

    Chmielewski , author Z

    author author A. Chmielewski , author Z. Deng , author M. Saleh , author J. Jesenovec , author W. Windl , author K. Lynn , author J. McCloy , \ and\ author N. Alem ,\ title title Atomic-scale characterization of structural and electronic properties of hf doped -ga _2 o _3 , \ ...

    doi

  3. [11]

    Saleh , author J

    author author M. Saleh , author J. B. \ Varley , author J. Jesenovec , author A. Bhattacharyya , author S. Krishnamoorthy , author S. Swain , \ and\ author K. Lynn ,\ title title Degenerate doping in -ga _2 o _3 single crystals through hf-doping , \ 10.1088/1361-6641/ab75a6 jo...

    doi

  4. [12]

    author author T. D. \ Gustafson , author J. Jesenovec , author C. A. \ Lenyk , author N. C. \ Giles , author J. S. \ McCloy , author M. D. \ McCluskey , \ and\ author L. E. \ Halliburton ,\ title title Zn acceptors in -ga _2 o _3 crystals , \ 10.1063/5.0047947 journal journal ...

    doi

  5. [13]

    Jesenovec , author J

    author author J. Jesenovec , author J. Varley , author S. E. \ Karcher , \ and\ author J. S. \ McCloy ,\ title title Electronic and optical properties of zn-doped -ga _2 o _3 czochralski single crystals , \ 10.1063/5.0050468 journal journal Journal of Applied Physics \ volume ...

    doi

  6. [14]

    author author J. B. \ Varley , author A. Janotti , author C. Franchini , \ and\ author C. G. \ Van de Walle ,\ title title Role of self-trapping in luminescence and p -type conductivity of wide-band-gap oxides , \ 10.1103/PhysRevB.85.081109 journal journal Phys. Rev. B \ volum...

    doi

  7. [15]

    author author M. J. \ Tadjer , author J. L. \ Lyons , author N. Nepal , author J. A. \ Freitas , author A. D. \ Koehler , \ and\ author G. M. \ Foster ,\ title title Editors' Choice—Review—Theory and Characterization of Doping and Defects in -Ga _2 O _3 , \ 10.1149/2.0341907js...

    doi

  8. [16]

    Ranga , author A

    author author P. Ranga , author A. Bhattacharyya , author A. Chmielewski , author S. Roy , author N. Alem , \ and\ author S. Krishnamoorthy ,\ title title Delta-doped -Ga _2 O _3 films with narrow FWHM grown by metalorganic vapor-phase epitaxy , \ 10.1063/5.0027827 journal jou...

    doi

  9. [17]

    Zhang , author H.-L

    author author H. Zhang , author H.-L. \ Tang , author N.-T. \ He , author Z.-C. \ Zhu , author J.-W. \ Chen , author B. Liu , \ and\ author J. Xu ,\ title title Growth and physical characterization of high resistivity Fe: -Ga _2 O _3 crystals , \ 10.1088/1674-1056/ab942d journ...

    doi

  10. [18]

    author author A. Y. \ Polyakov , author N. B. \ Smirnov , author I. V. \ Shchemerov , author S. J. \ Pearton , author F. Ren , author A. V. \ Chernykh , \ and\ author A. I. \ Kochkova ,\ title title Electrical properties of bulk semi-insulating -Ga _2 O _3 (Fe) , \ 10.1063/1.5...

    doi

  11. [19]

    Galazka , author K

    author author Z. Galazka , author K. Irmscher , author R. Uecker , author R. Bertram , author M. Pietsch , author A. Kwasniewski , author M. Naumann , author T. Schulz , author R. Schewski , author D. Klimm , \ and\ author M. Bickermann ,\ title title On the bulk -Ga _2 O _3 s...

    doi

  12. [20]

    Qian , author D

    author author Y. Qian , author D. Guo , author X. Chu , author H. Shi , author W. Zhu , author K. Wang , author X. Huang , author H. Wang , author S. Wang , author P. Li , author X. Zhang , \ and\ author W. Tang ,\ title title Mg-doped p-type -Ga _2 O _3 thin film for solar-bl...

    doi

  13. [22]

    author author M. H. \ Wong , author K. Goto , author H. Murakami , author Y. Kumagai , \ and\ author M. Higashiwaki ,\ title title Current Aperture Vertical -Ga _2 O _3 MOSFETs Fabricated by N- and Si-Ion Implantation Doping , \ 10.1109/LED.2018.2884542 journal journal IEEE El...

  14. [23]

    Chikoidze , author T

    author author E. Chikoidze , author T. Tchelidze , author C. Sartel , author Z. Chi , author R. Kabouche , author I. Madaci , author C. Rubio , author H. Mohamed , author V. Sallet , author F. Medjdoub , author A. Perez-Tomas , \ and\ author Y. Dumont ,\ title title Ultra-high...

  15. [24]

    Chikoidze , author C

    author author E. Chikoidze , author C. Sartel , author H. Yamano , author Z. Chi , author G. Bouchez , author F. Jomard , author V. Sallet , author G. Guillot , author K. Boukheddaden , author A. Pérez-Tomás , author T. Tchelidze , \ and\ author Y. Dumont ,\ title title Electr...

    doi

  16. [25]

    author author J. R. \ Ritter , author K. G. \ Lynn , \ and\ author M. D. \ McCluskey ,\ title title Hydrogen passivation of calcium and magnesium doped [beta]-Ga2O3 , \ in\ 10.1117/12.2507187 booktitle Oxide-based Materials and Devices X ,\ Vol.\ volume 10919 ,\ editor edited ...

    doi

  17. [26]

    Jesenovec , author C

    author author J. Jesenovec , author C. Pansegrau , author M. D. \ McCluskey , author J. S. \ McCloy , author T. D. \ Gustafson , author L. E. \ Halliburton , \ and\ author J. B. \ Varley ,\ title title Persistent Room-Temperature Photodarkening in Cu-Doped - Ga _ 2 O _ 3 , \ 1...

    doi

  18. [27]

    Seyidov , author J

    author author P. Seyidov , author J. B. \ Varley , author Z. Galazka , author T.-S. \ Chou , author A. Popp , author A. Fiedler , \ and\ author K. Irmscher ,\ title title Cobalt as a promising dopant for producing semi-insulating - Ga _ 2 O _ 3 crystals: Charge state transitio...

    doi

  19. [28]

    Seyidov , author J

    author author P. Seyidov , author J. B. \ Varley , author J.-X. \ Shen , author Z. Galazka , author T.-S. \ Chou , author A. Popp , author M. Albrecht , author K. Irmscher , \ and\ author A. Fiedler ,\ title title Charge state transition levels of Ni in -Ga _2 O _3 crystals fr...

    doi

  20. [29]

    author author B. L. \ Dutton , author J. B. \ Varley , author C. Remple , author J. Jesenovec , author B. K. \ Downing , author J.-X. \ Shen , author S. Ghandiparsi , author A. T. \ Neal , author Y. Kim , author A. J. \ Green , author L. F. \ Voss , author M. D. \ McCluskey , ...

    doi

  21. [30]

    Kyrtsos , author M

    author author A. Kyrtsos , author M. Matsubara , \ and\ author E. Bellotti ,\ title title On the feasibility of p-type Ga _2 O _3 , \ 10.1063/1.5009423 journal journal Applied Physics Letters \ volume 112 ,\ pages 032108 ( year 2018 ) ,\ http://arxiv.org/abs/https://pubs.aip.o...

    doi

  22. [31]

    Peelaers , author J

    author author H. Peelaers , author J. L. \ Lyons , author J. B. \ Varley , \ and\ author C. G. \ Van de Walle ,\ title title Deep acceptors and their diffusion in Ga\(_2\)O\(_3\) , \ 10.1063/1.5063807 journal journal APL Materials \ volume 7 ,\ pages 022519 ( year 2019 ) ,\ ht...

    doi

  23. [32]

    Scarpulla ,\ title III-Mn-V Ferromagnetic Semiconductors Synthesized by Ion Implantation and Pulsed-Laser Melting ,\ @noop type Ph.d

    author author M. Scarpulla ,\ title III-Mn-V Ferromagnetic Semiconductors Synthesized by Ion Implantation and Pulsed-Laser Melting ,\ @noop type Ph.d. thesis ,\ school University of California, Berkeley , address Berkeley, CA, USA ( year 2006 ) NoStop

    2006

  24. [33]

    Lee , author M

    author author C. Lee , author M. A. \ Scarpulla , \ and\ author E. Ertekin ,\ title title Investigation of Ga interstitial and vacancy diffusion in - Ga _ 2 O _ 3 via split defects: A direct approach via master diffusion equations , \ 10.1103/PhysRevMaterials.8.054603 journal ...

    doi

  25. [34]

    author author Y. K. \ Frodason , author J. B. \ Varley , author K. M. H. \ Johansen , author L. Vines , \ and\ author C. G. \ Van de Walle ,\ title title Migration of Ga vacancies and interstitials in - Ga _ 2 O _ 3 , \ 10.1103/PhysRevB.107.024109 journal journal Phys. Rev. B ...

    doi

  26. [35]

    Lee , author M

    author author C. Lee , author M. A. \ Scarpulla , author J. B. \ Varley , \ and\ author E. Ertekin ,\ title title Unraveling the transformation pathway of the to phase transition in ga _ 2 o _ 3 from atomistic simulations , \ 10.1103/PhysRevMaterials.9.014601 journal journal P...

    doi

  27. [36]

    Henkelman , author B

    author author G. Henkelman , author B. P. \ Uberuaga , \ and\ author H. Jónsson ,\ title title A climbing image nudged elastic band method for finding saddle points and minimum energy paths , \ 10.1063/1.1329672 journal journal The Journal of Chemical Physics \ volume 113 ,\ p...

    doi

  28. [37]

    Stavola , author W

    author author M. Stavola , author W. B. \ Fowler , author Y. Qin , author P. Weiser , \ and\ author S. Pearton ,\ title title 9 - hydrogen in ga _2 o _3 , \ in\ https://doi.org/10.1016/B978-0-12-814521-0.00009-9 booktitle Gallium Oxide ,\ series and number Metal Oxides ,\ edit...

    doi

  29. [38]

    Qin , author M

    author author Y. Qin , author M. Stavola , author W. B. \ Fowler , author P. Weiser , \ and\ author S. J. \ Pearton ,\ title title Editors' choice—hydrogen centers in -ga _2 o _3 : Infrared spectroscopy and density functional theory , \ 10.1149/2.0221907jss journal journal ECS...

    doi

  30. [39]

    author author Y. K. \ Hommedal , author Y. K. \ Frodason , author L. Vines , \ and\ author K. M. H. \ Johansen ,\ title title Trap-limited diffusion of Zn in - Ga _ 2 O _ 3 , \ 10.1103/PhysRevMaterials.7.035401 journal journal Phys. Rev. Mater. \ volume 7 ,\ pages 035401 ( yea...

    doi

  31. [40]

    Hohenberg \ and\ author W

    author author P. Hohenberg \ and\ author W. Kohn ,\ title title Inhomogeneous Electron Gas , \ 10.1103/PhysRev.136.B864 journal journal Phys. Rev. \ volume 136 ,\ pages B864--B871 ( year 1964 ) NoStop

    1964 doi

  32. [41]

    Kohn \ and\ author L

    author author W. Kohn \ and\ author L. J. \ Sham ,\ title title Self-Consistent Equations Including Exchange and Correlation Effects , \ 10.1103/PhysRev.140.A1133 journal journal Phys. Rev. \ volume 140 ,\ pages A1133--A1138 ( year 1965 ) NoStop

    doi

  33. [42]

    author author P. E. \ Bl\"ochl ,\ title title Projector augmented-wave method , \ 10.1103/PhysRevB.50.17953 journal journal Phys. Rev. B \ volume 50 ,\ pages 17953--17979 ( year 1994 ) NoStop

    1994 doi

  34. [43]

    Kresse \ and\ author D

    author author G. Kresse \ and\ author D. Joubert ,\ title title From ultrasoft pseudopotentials to the projector augmented-wave method , \ 10.1103/PhysRevB.59.1758 journal journal Phys. Rev. B \ volume 59 ,\ pages 1758--1775 ( year 1999 ) NoStop

    doi

  35. [44]

    Kresse \ and\ author J

    author author G. Kresse \ and\ author J. Furthm\"uller ,\ title title Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set , \ 10.1103/PhysRevB.54.11169 journal journal Phys. Rev. B \ volume 54 ,\ pages 11169--11186 ( year 1996 ) NoStop

    doi

  36. [45]

    Kresse \ and\ author J

    author author G. Kresse \ and\ author J. Furthmüller ,\ title title Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , \ https://doi.org/10.1016/0927-0256(96)00008-0 journal journal Computational Materials Science \ v...

    doi

  37. [46]

    author author J. P. \ Perdew , author K. Burke , \ and\ author M. Ernzerhof ,\ title title Generalized Gradient Approximation Made Simple , \ 10.1103/PhysRevLett.77.3865 journal journal Phys. Rev. Lett. \ volume 77 ,\ pages 3865--3868 ( year 1996 ) NoStop

    doi

  38. [47]

    author author J. P. \ Perdew \ and\ author Y. Wang ,\ title title Accurate and simple analytic representation of the electron-gas correlation energy , \ 10.1103/PhysRevB.45.13244 journal journal Phys. Rev. B \ volume 45 ,\ pages 13244--13249 ( year 1992 ) NoStop

    doi

  39. [48]

    Kyrtsos , author M

    author author A. Kyrtsos , author M. Matsubara , \ and\ author E. Bellotti ,\ title title Migration mechanisms and diffusion barriers of vacancies in Ga _ 2 O _ 3 , \ 10.1103/PhysRevB.95.245202 journal journal Phys. Rev. B \ volume 95 ,\ pages 245202 ( year 2017 ) NoStop

    doi

  40. [49]

    Zacherle , author P

    author author T. Zacherle , author P. C. \ Schmidt , \ and\ author M. Martin ,\ title title Ab initio calculations on the defect structure of -Ga _2 O 3 , \ 10.1103/PhysRevB.87.235206 journal journal Phys. Rev. B \ volume 87 ,\ pages 235206 ( year 2013 ) NoStop

    doi

  41. [50]

    author author S. Geller ,\ title title Crystal Structure of ‐Ga _2 O 3 , \ 10.1063/1.1731237 journal journal The Journal of Chemical Physics \ volume 33 ,\ pages 676--684 ( year 1960 ) ,\ http://arxiv.org/abs/https://doi.org/10.1063/1.1731237 https://doi.org/10.1063/1.1731237 NoStop

    1960 doi

  42. [51]

    hman , author G

    author author J. hman , author G. Svensson , \ and\ author J. Albertsson ,\ title title A Reinvestigation of -Gallium Oxide , \ 10.1107/S0108270195016404 journal journal Acta Crystallographica Section C \ volume 52 ,\ pages 1336--1338 ( year 1996 ) NoStop

    doi

  43. [52]

    author author H. J. \ Monkhorst \ and\ author J. D. \ Pack ,\ title title Special points for Brillouin-zone integrations , \ 10.1103/PhysRevB.13.5188 journal journal Phys. Rev. B \ volume 13 ,\ pages 5188--5192 ( year 1976 ) NoStop

    1976 doi

  44. [53]

    Goyal , author P

    author author A. Goyal , author P. Gorai , author H. Peng , author S. Lany , \ and\ author V. Stevanović ,\ title title A computational framework for automation of point defect calculations , \ https://doi.org/10.1016/j.commatsci.2016.12.040 journal journal Computational Mater...

    doi

  45. [54]

    Freysoldt , author B

    author author C. Freysoldt , author B. Grabowski , author T. Hickel , author J. Neugebauer , author G. Kresse , author A. Janotti , \ and\ author C. G. \ Van de Walle ,\ title title First-principles calculations for point defects in solids , \ 10.1103/RevModPhys.86.253 journal...

    doi

  46. [55]

    author author J. M. \ Adamczyk , author L. C. \ Gomes , author J. Qu , author G. A. \ Rome , author S. M. \ Baumann , author E. Ertekin , \ and\ author E. S. \ Toberer ,\ title title Native Defect Engineering in CuInTe _2 , \ 10.1021/acs.chemmater.0c04041 journal journal Chemi...

    doi

  47. [56]

    Stevanovi c \' c , author S

    author author V. Stevanovi c \' c , author S. Lany , author X. Zhang , \ and\ author A. Zunger ,\ title title Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies , \ 10.1103/PhysRevB.85.11...

    doi

  48. [57]

    Lany \ and\ author A

    author author S. Lany \ and\ author A. Zunger ,\ title title Accurate prediction of defect properties in density functional supercell calculations , \ 10.1088/0965-0393/17/8/084002 journal journal Modelling and Simulation in Materials Science and Engineering \ volume 17 ,\ pag...

    doi

  49. [58]

    author author J. B. \ Varley , author H. Peelaers , author A. Janotti , \ and\ author C. G. V. \ de Walle ,\ title title Hydrogenated cation vacancies in semiconducting oxides , \ 10.1088/0953-8984/23/33/334212 journal journal Journal of Physics: Condensed Matter \ volume 23 ,...

    doi

  50. [59]

    Shokri , author Y

    author author A. Shokri , author Y. Melikhov , author Y. Syryanyy , \ and\ author I. N. \ Demchenko ,\ title title Point Defects in Silicon-Doped ‐Ga _2 O 3 : Hybrid-DFT Calculations , \ 10.1021/acsomega.3c05557 journal journal ACS Omega \ volume 8 ,\ pages 43732--43738 ( year...

    doi

  51. [60]

    author author Y. K. \ Frodason , author P. P. \ Krzyzaniak , author L. Vines , author J. B. \ Varley , author C. G. \ Van de Walle , \ and\ author K. M. H. \ Johansen ,\ title title Diffusion of Sn donors in ‐Ga _2 O _3 , \ 10.1063/5.0142671 journal journal APL Materials \ vol...

    doi

  52. [61]

    Mauze , author Y

    author author A. Mauze , author Y. Zhang , author T. Itoh , author T. E. \ Mates , author H. Peelaers , author C. G. \ Van de Walle , \ and\ author J. S. \ Speck ,\ title title Mg doping and diffusion in (010) -Ga _2 O _3 films grown by plasma-assisted molecular beam epitaxy ,...

    doi

  53. [62]

    author author M. H. \ Wong , author K. Sasaki , author A. Kuramata , author S. Yamakoshi , \ and\ author M. Higashiwaki ,\ title title Anomalous Fe diffusion in Si-ion-implanted -Ga _2 O _3 and its suppression in Ga _2 O _3 transistor structures through highly resistive buffer...

    doi

  54. [63]

    author author M. D. \ Zahari \ and\ author B. Tuck ,\ title title Substitutional-interstitial diffusion in semiconductors , \ 10.1088/0022-3727/18/8/022 journal journal Journal of Physics D: Applied Physics \ volume 18 ,\ pages 1585 ( year 1985 ) NoStop

    doi

  55. [64]

    author author C. W. \ Farley \ and\ author B. G. \ Streetman ,\ title title Simulation of Anomalous Acceptor Diffusion in Compound Semiconductors , \ 10.1149/1.2100478 journal journal Journal of The Electrochemical Society \ volume 134 ,\ pages 453 ( year 1987 ) NoStop

    doi

  56. [65]

    author author N. D. \ Rock , author H. Yang , author B. Eisner , author A. Levin , author A. Bhattacharyya , author S. Krishnamoorthy , author P. Ranga , author M. A. \ Walker , author L. Wang , author M. K. \ Cheng , author W. Zhao , \ and\ author M. A. \ Scarpulla ,\ title t...

    doi

  57. [66]

    author author M. S. \ Janson , author A. Hall\'en , author M. K. \ Linnarsson , \ and\ author B. G. \ Svensson ,\ title title Hydrogen diffusion, complex formation, and dissociation in acceptor-doped silicon carbide , \ 10.1103/PhysRevB.64.195202 journal journal Phys. Rev. B \...

    doi

  58. [67]

    author author V. M. \ Reinertsen , author P. M. \ Weiser , author Y. K. \ Frodason , author M. E. \ Bathen , author L. Vines , \ and\ author K. M. \ Johansen ,\ title title Anisotropic and trap-limited diffusion of hydrogen/deuterium in monoclinic gallium oxide single crystals...

    doi

  59. [68]

    author author H. R. \ Paneth ,\ title title The mechanism of self-diffusion in alkali metals , \ 10.1103/PhysRev.80.708 journal journal Phys. Rev. \ volume 80 ,\ pages 708--711 ( year 1950 ) NoStop

    1950 doi

  60. [69]

    Janotti \ and\ author C

    author author A. Janotti \ and\ author C. G. \ Van de Walle ,\ title title Native point defects in ZnO , \ 10.1103/PhysRevB.76.165202 journal journal Phys. Rev. B \ volume 76 ,\ pages 165202 ( year 2007 ) NoStop

    2007 doi

  61. [70]

    author author G. H. \ Vineyard ,\ title title Frequency factors and isotope effects in solid state rate processes , \ https://doi.org/10.1016/0022-3697(57)90059-8 journal journal Journal of Physics and Chemistry of Solids \ volume 3 ,\ pages 121--127 ( year 1957 ) NoStop

    doi

  62. [71]

    Tomm , author P

    author author Y. Tomm , author P. Reiche , author D. Klimm , \ and\ author T. Fukuda ,\ title title Czochralski grown Ga _2 O _3 crystals , \ https://doi.org/10.1016/S0022-0248(00)00851-4 journal journal Journal of Crystal Growth \ volume 220 ,\ pages 510--514 ( year 2000 ) NoStop

    doi

  63. [72]

    author author J. R. \ Ritter , author J. Huso , author P. T. \ Dickens , author J. B. \ Varley , author K. G. \ Lynn , \ and\ author M. D. \ McCluskey ,\ title title Compensation and hydrogen passivation of magnesium acceptors in -Ga _2 O _3 , \ 10.1063/1.5044627 journal journ...

    doi

  64. [73]

    author author Y. K. \ Frodason , author C. Zimmermann , author E. F. \ Verhoeven , author P. M. \ Weiser , author L. Vines , \ and\ author J. B. \ Varley ,\ title title Multistability of isolated and hydrogenated Ga-O divacancies in - Ga _ 2 O _ 3 , \ 10.1103/PhysRevMaterials....

    doi

  65. [74]

    author author J. B. \ Varley , author J. R. \ Weber , author A. Janotti , \ and\ author C. G. \ Van de Walle ,\ title title Oxygen vacancies and donor impurities in -Ga _2 O _3 , \ 10.1063/1.3499306 journal journal Applied Physics Letters \ volume 97 ,\ pages 142106 ( year 201...

    doi

  66. [75]

    author author M. H. \ Wong , author C.-H. \ Lin , author A. Kuramata , author S. Yamakoshi , author H. Murakami , author Y. Kumagai , \ and\ author M. Higashiwaki ,\ title title Acceptor doping of -Ga _2 O _3 by Mg and N ion implantations , \ 10.1063/1.5050040 journal journal ...

    doi

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