pith. machine review for the scientific record. sign in

arxiv: 2604.09842 · v1 · submitted 2026-04-10 · ❄️ cond-mat.mtrl-sci

Recognition: unknown

Self-compensation by silicon DX centers in ultrawide-bandgap nitrides

John L. Lyons , Darshana Wickramaratne
Authors on Pith no claims yet

Pith reviewed 2026-05-10 17:02 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci
keywords silicon dopingDX centersaluminum nitrideself-compensationn-type conductivityultrawide-bandgap nitridesdensity functional theory
0
0 comments X

The pith

Silicon doping in AlN causes self-compensation through DX centers, so free electron concentrations stop rising with added dopants except at very low levels.

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

The paper establishes that silicon atoms in aluminum nitride form DX centers whose transition level lies below the conduction band edge. This causes many incorporated silicon atoms to capture two electrons and become negatively charged, canceling out the intended positive donors. As a result, the net free electron density saturates and no longer increases once doping exceeds a modest threshold, restricting useful n-type conductivity to lightly doped material. The calculations also indicate that alloying with gallium or switching to cubic boron nitride moves the DX level closer to the band edge and reduces this compensation effect.

Core claim

Density functional theory calculations of temperature-dependent band gaps combined with the computed Si (+/–) transition level at roughly 270 meV below the conduction-band minimum show that silicon-doped AlN undergoes substantial self-compensation even when no other defects are present; the negative charge state of the DX center dominates at typical doping densities, rendering free carrier concentration independent of silicon concentration above light-doping regimes.

What carries the argument

The silicon DX center, whose (+/–) transition level lies ~270 meV below the conduction-band minimum and stabilizes the negatively charged state that compensates ionized donors.

If this is right

  • Free electron concentrations in Si-doped AlN become independent of doping concentration once a modest threshold is exceeded.
  • Significant donor activation and net n-type conductivity occur only in lightly doped AlN samples.
  • AlGaN alloys and c-BN permit higher free carrier concentrations because their DX levels sit closer to the conduction-band minimum.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • Measured carrier densities versus silicon concentration in AlN should exhibit clear saturation rather than linear growth.
  • Alloying or host-material changes that shift the DX level can be used to restore higher n-type conductivity.
  • The same compensation mechanism may limit other candidate n-type dopants in ultrawide-bandgap nitrides.

Load-bearing premise

The DFT results for the position of the Si DX level relative to the temperature-dependent band gap accurately represent the real material without large errors from exchange-correlation approximations or neglected finite-temperature effects.

What would settle it

Room-temperature Hall measurements showing free electron density that continues to rise linearly with silicon concentration beyond light doping levels rather than saturating would contradict the self-compensation prediction.

Figures

Figures reproduced from arXiv: 2604.09842 by Darshana Wickramaratne, John L. Lyons.

Figure 1
Figure 1. Figure 1: FIG. 1. Schematic of the thermodynamic transition levels ca [PITH_FULL_IMAGE:figures/full_fig_p002_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: FIG. 2. (a) Calculated change in the fundamental band gap wit [PITH_FULL_IMAGE:figures/full_fig_p005_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: FIG. 3. Free carrier concentrations (electrons per cm [PITH_FULL_IMAGE:figures/full_fig_p006_3.png] view at source ↗
Figure 4
Figure 4. Figure 4: FIG. 4. Ratio of activated and uncompensated Si donors as a fu [PITH_FULL_IMAGE:figures/full_fig_p007_4.png] view at source ↗
read the original abstract

\textit{DX} behavior limits $n$-type carrier concentrations in ultrawide-bandgap nitrides such as aluminum nitride (AlN) and cubic boron nitride ($c$-BN). Instead of acting as effective-mass donors, \textit{DX} centers capture two electrons, stabilizing a negative charge state that leads to self compensation. Silicon is the most effective $n$-type dopant in this class of materials; in AlN, its \textit{DX} level [(i.e., the (+/$-$) transition level] is $\sim$270 meV from the conduction-band minimum. This implies that many silicon impurities incorporated into AlN will be negatively charged and compensate the intended $n$-type doping. By combining density functional theory calculations of temperature-dependent band gaps and Si dopant transition levels, we show here that significant compensation occurs in silicon-doped AlN, even in the absence of any other defects. This compensation strongly limits free electron concentrations which become independent of doping concentration, and donor activation is only significant for light doping scenarios. Higher free carrier concentrations can be achieved in AlGaN alloys or in $c$-BN, where the \textit{DX} level sits closer to the conduction-band minimum.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

2 major / 2 minor

Summary. The manuscript claims that silicon DX centers cause substantial self-compensation in Si-doped AlN, with the (+/-) transition level lying ~270 meV below the CBM. Using DFT calculations of temperature-dependent band gaps combined with dopant transition levels, it concludes that free-electron concentrations become independent of doping concentration (with significant donor activation only under light doping), while higher carrier densities are achievable in AlGaN alloys or c-BN where the DX level lies closer to the CBM.

Significance. If the central DFT-derived result holds, the work supplies a concrete, first-principles explanation for the well-known difficulty of achieving high n-type conductivity in ultrawide-bandgap nitrides and identifies alloying or c-BN as routes to higher doping efficiency. The explicit treatment of temperature-dependent gaps rather than purely empirical fitting is a methodological strength that could be extended to other defect systems.

major comments (2)
  1. [§2 (Computational Methods)] §2 (Computational Methods): The manuscript provides no information on the exchange-correlation functional, supercell size, k-point sampling, or convergence criteria employed for the defect calculations and temperature-dependent gap modeling. Because the Si (+/-) level position relative to the CBM is sensitive to these choices (typical errors 0.1–0.4 eV), the quantitative claim that the level remains ~270 meV deep at operating temperatures—and therefore produces doping-independent n—cannot be assessed without these details.
  2. [§3–4 (Results and Discussion)] §3–4 (Results and Discussion): The assertion that free-electron density becomes independent of Si concentration rests on the DX level lying sufficiently below the CBM to pin the Fermi level; however, the manuscript does not show the explicit solution of the charge-neutrality equation or the resulting n versus doping curves at finite temperature. Without this step, it is unclear how the temperature-dependent gap correction quantitatively translates into the reported doping independence.
minor comments (2)
  1. [Abstract] The abstract states that the 270 meV value is given for AlN but does not clarify whether this is taken from prior literature or recomputed in the present work; a single clarifying sentence would improve readability.
  2. [Figures] Figure captions (or the main text) should explicitly state the temperature range over which the band-gap and transition-level shifts are evaluated, as this directly affects the claimed compensation behavior.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for the careful and constructive review. The comments identify important omissions that affect reproducibility and clarity. We address each point below and will revise the manuscript to incorporate the requested details and supporting calculations.

read point-by-point responses

  1. Referee: [§2 (Computational Methods)] §2 (Computational Methods): The manuscript provides no information on the exchange-correlation functional, supercell size, k-point sampling, or convergence criteria employed for the defect calculations and temperature-dependent gap modeling. Because the Si (+/-) level position relative to the CBM is sensitive to these choices (typical errors 0.1–0.4 eV), the quantitative claim that the level remains ~270 meV deep at operating temperatures—and therefore produces doping-independent n—cannot be assessed without these details.

    Authors: We agree that the computational parameters must be stated explicitly for the results to be assessed. The original manuscript omitted these details for brevity. In revision we will expand §2 with a dedicated paragraph specifying the exchange-correlation functional, supercell sizes, k-point sampling, and convergence criteria used for both the defect transition levels and the temperature-dependent gap calculations. This addition will allow direct evaluation of the reported ~270 meV depth and its temperature evolution. revision: yes

  2. Referee: [§3–4 (Results and Discussion)] §3–4 (Results and Discussion): The assertion that free-electron density becomes independent of Si concentration rests on the DX level lying sufficiently below the CBM to pin the Fermi level; however, the manuscript does not show the explicit solution of the charge-neutrality equation or the resulting n versus doping curves at finite temperature. Without this step, it is unclear how the temperature-dependent gap correction quantitatively translates into the reported doping independence.

    Authors: The referee correctly notes that the manuscript states the doping independence but does not display the explicit numerical solution. While the text derives the result from the charge-neutrality condition with the DX level pinning the Fermi energy, we did not include the solved curves. We will add to §4 the explicit solution of the charge-neutrality equation at finite temperature (incorporating the temperature-dependent gap shift) together with a new figure showing n versus Si concentration at 300 K and 600 K, demonstrating the plateau for doping levels above ~10^18 cm^{-3}. revision: yes

Circularity Check

0 steps flagged

No significant circularity; central claims rest on explicit DFT computations rather than self-referential inputs

full rationale

The paper's derivation proceeds via direct density functional theory calculations of temperature-dependent band gaps combined with Si dopant transition levels to predict compensation behavior and doping-independent carrier concentrations. No load-bearing step reduces by algebraic construction, parameter fitting, or self-definition to the paper's own inputs or prior self-citations; the stated ~270 meV DX position functions as contextual input while the finite-temperature analysis supplies independent content. This is a standard, non-circular computational study.

Axiom & Free-Parameter Ledger

1 free parameters · 1 axioms · 0 invented entities

The claim rests on the accuracy of standard DFT defect calculations for transition levels and temperature-dependent gaps in nitrides; no additional free parameters or invented entities are introduced in the abstract.

free parameters (1)
  • Si DX transition level position
    The ~270 meV value below the conduction-band minimum is cited as known input for the compensation analysis.
axioms (1)
  • domain assumption DFT reliably predicts the (+/-) transition level of Si DX centers and the temperature dependence of the AlN band gap
    Invoked when the authors combine these calculations to conclude that compensation occurs even without other defects.

pith-pipeline@v0.9.0 · 5523 in / 1368 out tokens · 70450 ms · 2026-05-10T17:02:40.724754+00:00 · methodology

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.

Reference graph

Works this paper leans on

59 extracted references · 59 canonical work pages

  1. [1]

    author author J. Y. \ Tsao , author S. Chowdhury , author M. A. \ Hollis , author D. Jena , author N. M. \ Johnson , author K. A. \ Jones , author R. J. \ Kaplar , author S. Rajan , author C. G. \ Van de Walle , author E. Bellotti , author C. L. \ Chua , author R. Collazo , author M. E. \ Coltrin , author J. A. \ Cooper , author K. R. \ Evans , author S. ...

    work page doi:10.1002/aelm.201600501 2018

  2. [2]

    Xu , author D

    author author M. Xu , author D. Wang , author K. Fu , author D. H. \ Mudiyanselage , author H. Fu ,\ and\ author Y. Zhao ,\ title title A review of ultrawide bandgap materials: properties, synthesis and devices , \ https://doi.org/10.1093/oxfmat/itac004 journal journal Oxford Open Materials Science \ volume 2 ,\ pages itac004 ( year 2022 ) NoStop

    work page doi:10.1093/oxfmat/itac004 2022

  3. [3]

    author author R. J. \ Kaplar , author A. A. \ Allerman , author A. M. \ Armstrong , author M. H. \ Crawford , author J. R. \ Dickerson , author A. J. \ Fischer , author A. G. \ Baca ,\ and\ author E. A. \ Douglas ,\ title title Review - Ultra -wide-bandgap AlGaN power electronic devices , \ https://doi.org/10.1149/2.0111702jss journal journal ECS Journal ...

    work page doi:10.1149/2.0111702jss 2016

  4. [4]

    Woo , author Z

    author author K. Woo , author Z. Bian , author M. Noshin , author R. Perez Martinez , author M. Malakoutian , author B. Shankar ,\ and\ author S. Chowdhury ,\ title title From wide to ultrawide-bandgap semiconductors for high power and high frequency electronic devices , \ https://doi.org/10.1088/2515-7639/ad218b journal journal Journal of Physics: Materi...

    work page doi:10.1088/2515-7639/ad218b 2024

  5. [5]

    \ Liu , author J

    author author Y.-C. \ Liu , author J. Zhu , author J. Niroula , author H. Pal , author T. Palacios ,\ and\ author S. R. \ Eisner ,\ title title High-temperature operation of group-III nitride high-electron-mobility transistors , \ https://doi.org/10.1038/s41928-026-01570-y journal journal Nature Electronics \ volume 9 ,\ pages 127--139 ( year 2026 ) NoStop

    work page doi:10.1038/s41928-026-01570-y 2026

  6. [6]

    author author J. L. \ Lyons , author D. Wickramaratne ,\ and\ author A. Janotti ,\ title title Dopants and defects in ultra-wide bandgap semiconductors , \ https://doi.org/10.1016/j.cossms.2024.101148 journal journal Curr. Opin. Solid State Mater. Sci. \ volume 30 ,\ pages 101148 ( year 2024 ) NoStop

    work page doi:10.1016/j.cossms.2024.101148 2024

  7. [7]

    Zeisel , author M

    author author R. Zeisel , author M. W. \ Bayerl , author S. T. B. \ Goennenwein , author R. Dimitrov , author O. Ambacher , author M. S. \ Brandt ,\ and\ author M. Stutzmann ,\ title title DX-behavior of Si in AlN , \ https://doi.org/10.1103/PhysRevB.61.R16283 journal journal Phys. Rev. B \ volume 61 ,\ pages R16283--R16286 ( year 2000 ) NoStop

    work page doi:10.1103/physrevb.61.r16283 2000

  8. [8]

    Taniyasu , author M

    author author Y. Taniyasu , author M. Kasu ,\ and\ author T. Makimoto ,\ title title Electrical conduction properties of n -type Si-doped AlN with high electron mobility (100 cm ^2 v ^ -1 s -1 ) , \ https://doi.org/10.1063/1.1824181 journal journal Applied Physics Letters \ volume 85 ,\ pages 4672--4674 ( year 2004 ) NoStop

    work page doi:10.1063/1.1824181 2004

  9. [9]

    Taniyasu , author M

    author author Y. Taniyasu , author M. Kasu ,\ and\ author T. Makimoto ,\ title title An aluminium nitride light-emitting diode with a wavelength of 210 nanometres , \ https://doi.org/10.1038/nature04760 journal journal Nature \ volume 441 ,\ pages 325--328 ( year 2006 ) NoStop

    work page doi:10.1038/nature04760 2006

  10. [10]

    Thapa , author J

    author author S. Thapa , author J. Hertkorn , author F. Scholz , author G. Prinz , author R. Leute , author M. Feneberg , author K. Thonke , author R. Sauer , author O. Klein , author J. Biskupek ,\ and\ author U. Kaiser ,\ title title Growth and studies of Si-doped AlN layers , \ https://doi.org/https://doi.org/10.1016/j.jcrysgro.2008.07.091 journal jour...

    work page doi:10.1016/j.jcrysgro.2008.07.091 2008

  11. [11]

    Contreras , author L

    author author S. Contreras , author L. Konczewicz , author J. Ben Messaoud , author H. Peyre , author M. Al Khalfioui , author S. Matta , author M. Leroux , author B. Damilano ,\ and\ author J. Brault ,\ title title High temperature electrical transport study of Si-doped AlN , \ https://doi.org/https://doi.org/10.1016/j.spmi.2016.08.038 journal journal Su...

    work page doi:10.1016/j.spmi.2016.08.038 2016

  12. [12]

    Bagheri , author C

    author author P. Bagheri , author C. Qui\ n ones Garcia , author D. Khachariya , author S. Rathkanthiwar , author P. Reddy , author R. Kirste , author S. Mita , author J. Tweedie , author R. Collazo ,\ and\ author Z. Sitar ,\ title title High electron mobility in AlN:Si by point and extended defect management , \ https://doi.org/10.1063/5.0124589 journal ...

    work page doi:10.1063/5.0124589 2022

  13. [13]

    Mukhopadhyay , author P

    author author S. Mukhopadhyay , author P. Seshadri , author M. Haque , author S. Xie , author R. Bai , author S. Sanyal , author G. Wang , author C. Gupta ,\ and\ author S. S. \ Pasayat ,\ title title Demonstration of Si-doped Al-rich regrown Al(Ga)N films on AlN/sapphire with 10 ^ 15 /cm ^3 carrier concentration using CCS-MOCVD reactor , \ https://doi.or...

    work page doi:10.1063/5.0231960 2024

  14. [14]

    author author M. H. \ Breckenridge , author P. Bagheri , author Q. Guo , author B. Sarkar , author D. Khachariya , author S. Pavlidis , author J. Tweedie , author R. Kirste , author S. Mita , author P. Reddy , author R. Collazo ,\ and\ author Z. Sitar ,\ title title High n -type conductivity and carrier concentration in Si-implanted homoepitaxial AlN , \ ...

    work page doi:10.1063/5.0042857 2021

  15. [15]

    author author M. I. \ Khan , author C. Lee ,\ and\ author E. Ahmadi ,\ title title Demonstration of controllable Si doping in N-polar AlN using plasma-assisted molecular beam epitaxy , \ https://doi.org/10.1063/5.0167294 journal journal Applied Physics Letters \ volume 124 ,\ pages 062107 ( year 2024 ) NoStop

    work page doi:10.1063/5.0167294 2024

  16. [16]

    Wang \ and\ author C

    author author H. Wang \ and\ author C. G. \ Van de Walle ,\ https://arxiv.org/abs/2603.03528 title Strain effects on n -type doping in AlN , \ ( year 2026 ),\ https://arxiv.org/abs/2603.03528 arXiv:2603.03528 [cond-mat.mtrl-sci] NoStop

    work page arXiv 2026

  17. [17]

    author author M. E. \ Turiansky , author D. Wickramaratne , author J. L. \ Lyons ,\ and\ author C. G. \ Van de Walle ,\ title title Prospects for n -type conductivity in cubic boron nitride , \ https://doi.org/10.1063/5.0069970 journal journal Applied Physics Letters \ volume 119 ,\ pages 162105 ( year 2021 ) NoStop

    work page doi:10.1063/5.0069970 2021

  18. [18]

    Ashcroft \ and\ author N

    author author N. Ashcroft \ and\ author N. Mermin ,\ @noop title Solid state physics , \ ( year 1976 ) NoStop

    work page 1976

  19. [19]

    Hirama , author Y

    author author K. Hirama , author Y. Taniyasu , author H. Yamamoto ,\ and\ author K. Kumakura ,\ title title Control of n -type electrical conductivity for cubic boron nitride (c- BN ) epitaxial layers by Si doping , \ https://doi.org/10.1063/1.5143791 journal journal Applied Physics Letters \ volume 116 ,\ pages 162104 ( year 2020 ) NoStop

    work page doi:10.1063/1.5143791 2020

  20. [20]

    Gordon , author J

    author author L. Gordon , author J. L. \ Lyons , author A. Janotti ,\ and\ author C. G. \ Van de Walle ,\ title title Hybrid functional calculations of DX centers in AlN and GaN , \ https://doi.org/10.1103/PhysRevB.89.085204 journal journal Phys. Rev. B \ volume 89 ,\ pages 085204 ( year 2014 ) NoStop

    work page doi:10.1103/physrevb.89.085204 2014

  21. [21]

    Liu , author S

    author author Y. Liu , author S. Chae ,\ and\ author E. Kioupakis ,\ https://arxiv.org/abs/2512.03390 title Origin of shallow n -type doping in AlN and Al-rich AlGaN , \ ( year 2025 ),\ https://arxiv.org/abs/2512.03390 arXiv:2512.03390 [cond-mat.mtrl-sci] NoStop

    work page arXiv 2025

  22. [22]

    Zhang , author M

    author author L. Zhang , author M. Zhou ,\ and\ author A. M. \ Ganose ,\ https://arxiv.org/abs/2603.16310 title Dopability limits in Al-rich AlGaN alloys for far- UVC LEDs , \ ( year 2026 ),\ https://arxiv.org/abs/2603.16310 arXiv:2603.16310 [cond-mat.mtrl-sci] NoStop

    work page arXiv 2026

  23. [23]

    author author J. L. \ Lyons \ and\ author J. B. \ Varley ,\ title title Deep chalcogen donors and electron localization in aluminum nitride , \ https://doi.org/10.1088/1361-648X/adcb10 journal journal Journal of Physics: Condensed Matter \ volume 37 ,\ pages 20LT01 ( year 2025 ) NoStop

    work page doi:10.1088/1361-648x/adcb10 2025

  24. [24]

    author author C. H. \ Park \ and\ author D. J. \ Chadi ,\ title title Stability of deep donor and acceptor centers in GaN, AlN, and BN , \ https://doi.org/10.1103/PhysRevB.55.12995 journal journal Phys. Rev. B \ volume 55 ,\ pages 12995 ( year 1997 ) NoStop

    work page doi:10.1103/physrevb.55.12995 1997

  25. [25]

    Freysoldt, 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 , \ https://doi.org/10.1103/RevModPhys.86.253 journal journal Rev. Mod. Phys \ volume 86 ,\ pages 253 ( year 2014 ) NoStop

    work page doi:10.1103/revmodphys.86.253 2014

  26. [26]

    author author S. F. \ Chichibu , author H. Miyake , author Y. Ishikawa , author M. Tashiro , author T. Ohtomo , author K. Furusawa , author K. Hazu , author K. Hiramatsu ,\ and\ author A. Uedono ,\ title title Impacts of Si -doping and resultant cation vacancy formation on the luminescence dynamics for the near-band-edge emission of Al _ 0.6 Ga _ 0.4 N fi...

    work page doi:10.1063/1.4807906 2013

  27. [27]

    author author J. S. \ Harris , author J. N. \ Baker , author B. E. \ Gaddy , author I. Bryan , author Z. Bryan , author K. J. \ Mirrielees , author P. Reddy , author R. Collazo , author Z. Sitar ,\ and\ author D. L. \ Irving ,\ title title On compensation in Si-doped AlN , \ https://doi.org/10.1063/1.5022794 journal journal Appl. Phys. Lett. \ volume 112 ...

    work page doi:10.1063/1.5022794 2018

  28. [28]

    Bogus awski \ and\ author J

    author author P. Bogus awski \ and\ author J. Bernholc ,\ title title Doping properties of C, Si, and Ge impurities in GaN and AlN , \ https://doi.org/10.1103/PhysRevB.56.9496 journal journal Phys. Rev. B \ volume 56 ,\ pages 9496--9505 ( year 1997 ) NoStop

    work page doi:10.1103/physrevb.56.9496 1997

  29. [29]

    author author C. G. \ Van de Walle ,\ title title DX -center formation in wurtzite and zinc-blende Al _ x Ga _ 1-x N , \ https://doi.org/10.1103/PhysRevB.57.R2033 journal journal Phys. Rev. B \ volume 57 ,\ pages R2033 ( year 1998 ) NoStop

    work page doi:10.1103/physrevb.57.r2033 1998

  30. [30]

    author author M. D. \ McCluskey , author N. M. \ Johnson , author C. G. \ Van de Walle , author D. P. \ Bour , author M. Kneissl ,\ and\ author W. Walukiewicz ,\ title title Metastability of oxygen donors in AlGaN , \ https://doi.org/10.1103/PhysRevLett.80.4008 journal journal Phys. Rev. Lett. \ volume 80 ,\ pages 4008 ( year 1998 ) NoStop

    work page doi:10.1103/physrevlett.80.4008 1998

  31. [31]

    author author N. T. \ Son , author M. Bickermann ,\ and\ author E. Janz\' e n ,\ title title Shallow donor and DX states of Si in AlN , \ https://doi.org/10.1063/1.3559914 journal journal Applied Physics Letters \ volume 98 ,\ pages 092104 ( year 2011 ) NoStop

    work page doi:10.1063/1.3559914 2011

  32. [32]

    Mehnke , author X

    author author F. Mehnke , author X. T. \ Trinh , author H. Pingel , author T. Wernicke , author E. Janz\' e , author N. T. \ Son ,\ and\ author M. Kneissl ,\ title title Electronic properties of Si -doped Al _ x Ga _ 1-x N with aluminum mole fractions above 80\ https://doi.org/10.1063/1.4964442 journal journal Journal of Applied Physics \ volume 120 ,\ pa...

    work page doi:10.1063/1.4964442 2016

  33. [33]

    Prozheev , author R

    author author I. Prozheev , author R. B \`e s , author I. Makkonen , author F. Mehnke , author M. Schilling , author T. Wernicke , author M. Kneissl ,\ and\ author F. Tuomisto ,\ title title Short-range order controlled amphoteric behavior of the Si dopant in Al-rich AlGaN , \ https://doi.org/10.1038/s41467-025-60312-4 journal journal Nature Communication...

    work page doi:10.1038/s41467-025-60312-4 2025

  34. [34]

    Wang , author N

    author author A. Wang , author N. Pant , author W. Lee , author J.-C. \ Chen , author F. Giustino ,\ and\ author E. Kioupakis ,\ title title Electron mobility in AlN from first principles , \ https://doi.org/10.1063/5.0284819 journal journal Applied Physics Letters \ volume 127 ,\ pages 072110 ( year 2025 ) NoStop

    work page doi:10.1063/5.0284819 2025

  35. [35]

    Simon , author V

    author author J. Simon , author V. Protasenko , author C. Lian , author H. Xing ,\ and\ author D. Jena ,\ title title Polarization-induced hole doping in wide–band-gap uniaxial semiconductor heterostructures , \ https://doi.org/10.1126/science.1183226 journal journal Science \ volume 327 ,\ pages 60--64 ( year 2010 ) NoStop

    work page doi:10.1126/science.1183226 2010

  36. [36]

    Kumabe , author A

    author author T. Kumabe , author A. Yoshikawa , author S. Kawasaki , author M. Kushimoto , author Y. Honda , author M. Arai , author J. Suda ,\ and\ author H. Amano ,\ title title Demonstration of AlGaN-on-AlN p-n diodes with dopant-free distributed polarization doping , \ https://doi.org/10.1109/TED.2024.3367314 journal journal IEEE Transactions on Elect...

    work page doi:10.1109/ted.2024.3367314 2024

  37. [37]

    Hiroki , author K

    author author M. Hiroki , author K. Hirama , author K. Kumakura ,\ and\ author Y. Taniyasu ,\ title title AlN -based polarization-doped field-effect transistors with downward-graded AlGaN underlayers , \ https://doi.org/10.1063/5.0268213 journal journal Applied Physics Letters \ volume 126 ,\ pages 202108 ( year 2025 ) NoStop

    work page doi:10.1063/5.0268213 2025

  38. [38]

    author author E. N. \ Jin , author M. T. \ Hardy , author A. L. \ Mock , author J. L. \ Lyons , author A. R. \ Kramer , author M. J. \ Tadjer , author N. Nepal , author D. S. \ Katzer ,\ and\ author D. J. \ Meyer ,\ title title Band alignment of Sc _ x Al _ 1-x N/GaN heterojunctions , \ https://doi.org/10.1021/acsami.0c15912 journal journal ACS Applied Ma...

    work page doi:10.1021/acsami.0c15912 2020

  39. [39]

    Vurgaftman \ and\ author J

    author author I. Vurgaftman \ and\ author J. R. \ Meyer ,\ title title Band parameters for nitrogen-containing semiconductors , \ https://doi.org/10.1063/1.1600519 journal journal Journal of Applied Physics \ volume 94 ,\ pages 3675--3696 ( year 2003 ) NoStop

    work page doi:10.1063/1.1600519 2003

  40. [40]

    Zacharias , author C

    author author M. Zacharias , author C. E. \ Patrick ,\ and\ author F. Giustino ,\ title title Stochastic approach to phonon-assisted optical absorption , \ https://doi.org/10.1103/PhysRevLett.115.177401 journal journal Phys. Rev. Lett. \ volume 115 ,\ pages 177401 ( year 2015 ) NoStop

    work page doi:10.1103/physrevlett.115.177401 2015

  41. [41]

    Zacharias \ and\ author F

    author author M. Zacharias \ and\ author F. Giustino ,\ title title One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization , \ https://doi.org/10.1103/PhysRevB.94.075125 journal journal Phys. Rev. B \ volume 94 ,\ pages 075125 ( year 2016 ) NoStop

    work page doi:10.1103/physrevb.94.075125 2016

  42. [42]

    Karsai , author M

    author author F. Karsai , author M. Engel , author E. Flage-Larsen ,\ and\ author G. Kresse ,\ title title Electron--phonon coupling in semiconductors within the GW approximation , \ https://doi.org/10.1088/1367-2630/aaf53f journal journal New Journal of Physics \ volume 20 ,\ pages 123008 ( year 2018 ) NoStop

    work page doi:10.1088/1367-2630/aaf53f 2018

  43. [43]

    author author J. W. \ Furness , author A. D. \ Kaplan , author J. Ning , author J. P. \ Perdew ,\ and\ author J. Sun ,\ title title Accurate and numerically efficient r2SCAN meta-generalized gradient approximation , \ https://doi.org/10.1021/acs.jpclett.0c02405 journal journal J. Phys. Chem. Lett. \ volume 11 ,\ pages 8208--8215 ( year 2020 ) NoStop

    work page doi:10.1021/acs.jpclett.0c02405 2020

  44. [44]

    Ning , author J

    author author J. Ning , author J. W. \ Furness ,\ and\ author J. Sun ,\ title title Reliable lattice dynamics from an efficient density functional approximation , \ https://doi.org/10.1021/acs.chemmater.1c03222 journal journal Chemistry of Materials \ volume 34 ,\ pages 2562--2568 ( year 2022 ) NoStop

    work page doi:10.1021/acs.chemmater.1c03222 2022

  45. [45]

    Yim \ and\ author R

    author author W. Yim \ and\ author R. Paff ,\ title title Thermal expansion of AlN , sapphire, and silicon , \ https://doi.org/10.1063/1.1663432 journal journal Journal of Applied Physics \ volume 45 ,\ pages 1456--1457 ( year 1974 ) NoStop

    work page doi:10.1063/1.1663432 1974

  46. [46]

    Datchi , author A

    author author F. Datchi , author A. Dewaele , author Y. Le Godec ,\ and\ author P. Loubeyre ,\ title title Equation of state of cubic boron nitride at high pressures and temperatures , \ http://dx.doi.org/10.1103/PhysRevB.75.214104 journal journal Phys. Rev. B \ volume 75 ,\ pages 214104 ( year 2007 ) NoStop

    work page doi:10.1103/physrevb.75.214104 2007

  47. [47]

    author author C. G. \ Van de Walle \ and\ author J. Neugebauer ,\ title title Small valence-band offsets at GaN/InGaN heterojunctions , \ https://doi.org/https://doi.org/10.1063/1.118924 journal journal Applied Physics Letters \ volume 70 ,\ pages 2577--2579 ( year 1997 ) NoStop

    work page doi:10.1063/1.118924 1997

  48. [48]

    Wickramaratne , author C

    author author D. Wickramaratne , author C. E. \ Dreyer , author B. Monserrat , author J.-X. \ Shen , author J. L. \ Lyons , author A. Alkauskas ,\ and\ author C. G. \ Van de Walle ,\ title title Defect identification based on first-principles calculations for deep level transient spectroscopy , \ https://doi.org/10.1063/1.5047808 journal journal Applied P...

    work page doi:10.1063/1.5047808 2018

  49. [49]

    author author J. Buckeridge ,\ title title Equilibrium point defect and charge carrier concentrations in a material determined through calculation of the self-consistent Fermi energy , \ https://doi.org/https://doi.org/10.1016/j.cpc.2019.06.017 journal journal Computer Physics Communications \ volume 244 ,\ pages 329--342 ( year 2019 ) NoStop

    work page doi:10.1016/j.cpc.2019.06.017 2019

  50. [50]

    Mott \ and\ author W

    author author N. Mott \ and\ author W. Twose ,\ title title The theory of impurity conduction , \ https://doi.org/10.1080/00018736100101271 journal journal Advances in Physics \ volume 10 ,\ pages 107--163 ( year 1961 ) NoStop

    work page doi:10.1080/00018736100101271 1961

  51. [51]

    Bharadwaj , author S

    author author S. Bharadwaj , author S. M. \ Islam , author K. Nomoto , author V. Protasenko , author A. Chaney , author H. G. \ Xing ,\ and\ author D. Jena ,\ title title Bandgap narrowing and Mott transition in Si-doped Al _ 0.7 Ga _ 0.3 N , \ https://doi.org/10.1063/1.5086052 journal journal Applied Physics Letters \ volume 114 ,\ pages 113501 ( year 20...

    work page doi:10.1063/1.5086052 2019

  52. [52]

    Zhu , author M

    author author K. Zhu , author M. L. \ Nakarmi , author K. H. \ Kim , author J. Y. \ Lin ,\ and\ author H. X. \ Jiang ,\ title title Silicon doping dependence of highly conductive n -type Al _ 0.7 Ga _ 0.3 N , \ https://doi.org/10.1063/1.1825055 journal journal Applied Physics Letters \ volume 85 ,\ pages 4669--4671 ( year 2004 ) NoStop

    work page doi:10.1063/1.1825055 2004

  53. [53]

    Nam , author J

    author author K. Nam , author J. Li , author J. Lin ,\ and\ author H. Jiang ,\ title title Optical properties of AlN and GaN in elevated temperatures , \ https://doi.org/10.1063/1.1806545 journal journal Appl. Phys. Lett. \ volume 85 ,\ pages 3489--3491 ( year 2004 ) NoStop

    work page doi:10.1063/1.1806545 2004

  54. [54]

    Watanabe , author T

    author author K. Watanabe , author T. Taniguchi ,\ and\ author H. Kanda ,\ title title Ultraviolet luminescence spectra of boron nitride single crystals grown under high pressure and high temperature , \ https://doi.org/10.1002/pssa.200405188 journal journal Physica status solidi (a) \ volume 201 ,\ pages 2561--2565 ( year 2004 ) NoStop

    work page doi:10.1002/pssa.200405188 2004

  55. [55]

    author author M. E. \ Coltrin \ and\ author R. J. \ Kaplar ,\ title title Transport and breakdown analysis for improved figure-of-merit for AlGaN power devices , \ https://doi.org/10.1063/1.4975346 journal journal Journal of Applied Physics \ volume 121 ,\ pages 055706 ( year 2017 ) NoStop

    work page doi:10.1063/1.4975346 2017

  56. [56]

    author author M. L. \ Nakarmi , author K. H. \ Kim , author K. Zhu , author J. Y. \ Lin ,\ and\ author H. X. \ Jiang ,\ title title Transport properties of highly conductive n-type Al -rich Al _ x Ga _ 1-x N (x 0.7) , \ https://doi.org/10.1063/1.1809272 journal journal Applied Physics Letters \ volume 85 ,\ pages 3769--3771 ( year 2004 ) NoStop

    work page doi:10.1063/1.1809272 2004

  57. [57]

    Collazo , author S

    author author R. Collazo , author S. Mita , author J. Xie , author A. Rice , author J. Tweedie , author R. Dalmau ,\ and\ author Z. Sitar ,\ title title Progress on n-type doping of AlGaN alloys on AlN single crystal substrates for UV optoelectronic applications , \ https://doi.org/https://doi.org/10.1002/pssc.201000964 journal journal physica status soli...

    work page doi:10.1002/pssc.201000964 2031

  58. [58]

    Maeda , author R

    author author T. Maeda , author R. Page , author K. Nomoto , author M. Toita , author H. G. \ Xing ,\ and\ author D. Jena ,\ title title AlN quasi-vertical schottky barrier diode on AlN bulk substrate using Al _ 0.9 Ga _ 0.1 N current spreading layer , \ https://doi.org/10.35848/1882-0786/ac702e journal journal Applied Physics Express \ volume 15 ,\ pages...

    work page doi:10.35848/1882-0786/ac702e 2022

  59. [59]

    author author C. E. \ Qui\ n ones , author D. Khachariya , author P. Bagheri , author P. Reddy , author S. Mita , author R. Kirste , author S. Rathkanthiwar , author J. Tweedie , author S. Pavlidis , author E. Kohn , author R. Collazo ,\ and\ author Z. Sitar ,\ title title Demonstration of near-ideal Schottky contacts to Si-doped AlN , \ https://doi.org/1...

    work page doi:10.1063/5.0174524 2023