arxiv: 2605.01049 · v1 · submitted 2026-05-01 · ❄️ cond-mat.mtrl-sci

A hidden bulk polymorph governs charge transport dimensionality in an organic semiconductor

Caterina Zuffa , Marco Bardini , Fabian Gasser , Mauricio Sevilla , Robinson Cortes-Huerto , Alessandro Greco , Lorenzo Soprani , Guanzhao Wen

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Jaco J. Geuchies Mischa Bonn Gabriele D'Avino Lucia Maini Hai I. Wang Lucia Di Virgilio

This is my paper

Pith reviewed 2026-05-09 18:45 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci

keywords DNTTpolymorphismorganic semiconductorcharge transportcrystal structureherringbone packingmobilitythree-dimensional transport

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The pith

A hidden polymorph of DNTT enables three-dimensional charge transport in an organic semiconductor

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

The paper establishes that DNTT, long viewed as having only one crystal structure, actually contains a stable bulk polymorph known as blue DNTT that was missed in commercial powders. This form adopts a distinct herringbone packing that creates orbital overlaps along every crystallographic axis, turning charge transport into a three-dimensional process instead of the two-dimensional behavior seen in the familiar green phase. Spectroscopy and calculations show the new packing also alters low-frequency vibrations and transfer integrals, boosting electron mobility along the a and b axes to more than twice the hole mobility of the green form. A sympathetic reader would care because the result identifies polymorphism as a direct way to change whether charges flow only within molecular layers or throughout the full crystal volume.

Core claim

Blue DNTT is the thermodynamically stable bulk form and exhibits charge transport along all three crystallographic directions because its herringbone arrangement produces a connected network of transfer integrals absent from the green phase. Electron mobility along the a and b axes in blue DNTT exceeds twice the hole mobility measured in green DNTT, marking the first reported acene-based semiconductor with three-dimensional charge transport.

What carries the argument

The blue DNTT polymorph and its distinct herringbone packing, which reconfigures the transfer-integral network and low-frequency phonon landscape to support three-dimensional charge movement.

If this is right

Charge transport in DNTT becomes three-dimensional rather than confined to two dimensions.
Electron mobility along the a and b axes in blue DNTT exceeds twice the hole mobility of the green phase.
Polymorphism functions as a lever to switch charge transport dimensionality and carrier efficiency in organic semiconductors.

Where Pith is reading between the lines

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

Fabrication processes could be adjusted to favor the blue phase and thereby produce devices with more isotropic and higher overall mobility.
Similar overlooked polymorphs may exist in other benchmark organic semiconductors and could redefine their established transport properties.
The result points to a general route for converting layered organic materials into fully three-dimensional conductors by targeting specific crystal forms.

Load-bearing premise

The blue phase isolated from commercial powders is the true thermodynamically stable bulk form and the transfer-integral calculations from the solved structure accurately predict real-device mobilities without major adjustments.

What would settle it

Growth of pure blue DNTT single crystals followed by direct mobility measurements in oriented transistors that confirm transport along all three axes with the predicted electron-hole anisotropy would test the central claim.

Figures

Figures reproduced from arXiv: 2605.01049 by Alessandro Greco, Caterina Zuffa, Fabian Gasser, Gabriele D'Avino, Guanzhao Wen, Hai I. Wang, Jaco J. Geuchies, Lorenzo Soprani, Lucia Di Virgilio, Lucia Maini, Marco Bardini, Mauricio Sevilla, Mischa Bonn, Robinson Cortes-Huerto.

**Figure 4.** Figure 4: Raman spectra of the green and blue DNTT crystal polymorphs. a, The low-frequency region is highly sensitive to the solid-state molecular packing resulting in different spectra for the two forms. Solidstate DFT calculations provide an excellent description of the Raman spectra of the two polymorphs. b, The high frequency Raman spectra are very similar for the two polymorphs and can be modelled with isolat… view at source ↗

read the original abstract

Organic semiconductors (OSCs) are widely explored for flexible optoelectronic technologies, with performance governed not only by molecular design, but also by solid-state packing, which can give rise to polymorphism. Dinaphthothienothiophene (DNTT) is a benchmark OSC that has long been considered monomorphic. Here, we discover, isolate, and resolve the crystal structure of a previously unrecognised bulk polymorph of DNTT, termed blue DNTT owing to its characteristic blue emission. Coexisting with the well-known (green) DNTT in commercial powders, yet previously overlooked, blue DNTT represents the thermodynamically stable form. By combining X-ray diffraction, Raman, and THz spectroscopy with simulations, we demonstrate that polymorphism in DNTT reshapes the low-frequency phonon landscape and transfer-integral network, impacting charge transport. While green DNTT exhibits two-dimensional charge transport with holes more mobile than electrons, blue DNTT shows charge transport along all crystallographic directions enabled by a distinct herringbone packing. Electron mobility along the crystallographic a and b-axes in blue DNTT exceeds twice the hole mobility in the green phase. To our knowledge, this is the first reported acene-based semiconductor exhibiting three-dimensional charge transport. Polymorphism emerges as a key lever to tune charge transport dimensionality and carrier efficiency in organic semiconductors.

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.

Desk Editor's Note private letter to a colleague

DNTT has a second bulk polymorph with 3D charge transport, but the claim that it is the stable form rests on coexistence alone without direct thermodynamic checks.

read the letter

The main news is the isolation and structure solution of a blue-emitting polymorph of DNTT that shows three-dimensional charge transport, the first reported for an acene semiconductor. Green DNTT stays two-dimensional with holes faster than electrons, while the blue phase has a different herringbone packing that opens pathways in all directions and gives higher electron mobility along the a and b axes. The work combines XRD for the structure, Raman and THz spectroscopy for the phonon differences, and transfer-integral simulations to tie packing to transport behavior. That package is new for DNTT, which had been treated as monomorphic, and it gives a concrete example of how polymorphism can switch dimensionality and carrier preference.

Referee Report

2 major / 3 minor

Summary. The manuscript reports the discovery of a previously unrecognized bulk polymorph of the organic semiconductor DNTT, termed blue DNTT due to its characteristic emission. This phase coexists with the known green DNTT in commercial powders and is claimed to be the thermodynamically stable form. Combining X-ray diffraction for structure solution, Raman and THz spectroscopy, and computational simulations of the phonon landscape and transfer integrals, the authors demonstrate that the blue phase adopts a distinct herringbone packing that supports three-dimensional charge transport (with notably high electron mobility along a and b axes), in contrast to the two-dimensional transport in green DNTT. They conclude that this is the first acene-based OSC exhibiting 3D transport and that polymorphism is a key lever for tuning transport dimensionality and carrier efficiency.

Significance. If the central claims hold, the work is significant for organic electronics. It shows that an overlooked polymorph can switch charge transport from 2D to 3D and improve electron mobility relative to the known phase, providing a concrete example of how solid-state packing controls dimensionality. The multi-technique experimental-computational approach that links structure to low-frequency phonons and electronic couplings is a strength and could encourage systematic re-examination of other benchmark OSCs for hidden polymorphs. The quantitative claim that electron mobility in blue DNTT exceeds twice the hole mobility of green DNTT along certain axes is particularly actionable for device design.

major comments (2)

Abstract (and corresponding claims in the results/discussion): the assertion that blue DNTT 'represents the thermodynamically stable form' rests solely on its coexistence with green DNTT in commercial powders. No lattice-energy calculations, free-energy simulations, differential scanning calorimetry, or reversible phase-transition data are presented to establish thermodynamic preference. This is load-bearing for the headline claim that the blue polymorph 'governs' charge transport dimensionality in the material; if blue DNTT is instead a metastable kinetic product, the derived 3D transport network would describe a hypothetical rather than operative phase.
Computational results section on transfer integrals: the prediction of 3D transport and the specific mobility ratios (electron mobility along a/b exceeding hole mobility in green by a factor of two) are derived from the resolved crystal structure, but the manuscript does not clarify whether the hopping model or transfer-integral evaluation is parameter-free or incorporates any empirical adjustments. Without this detail or direct comparison to measured device mobilities, the link between the blue-phase structure and real-device performance remains incompletely substantiated.

minor comments (3)

Methods: protocols for isolating and confirming the purity of the blue phase from commercial powders are insufficiently detailed; inclusion of step-by-step procedures and characterization of phase purity would improve reproducibility.
Figures (spectroscopic and diffraction data): experimental Raman and THz spectra would benefit from overlaid simulated spectra, error bars on multiple measurements, and explicit indication of which peaks are used to distinguish the two polymorphs.
The manuscript would be strengthened by a brief discussion of why the blue phase was overlooked in prior DNTT literature and by ensuring all relevant prior structural studies on DNTT are cited.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for the constructive and detailed comments, which help clarify key aspects of our claims on thermodynamic stability and the computational methodology. We respond point by point below, indicating revisions where appropriate to strengthen the manuscript without overstating the current evidence.

read point-by-point responses

Referee: Abstract (and corresponding claims in the results/discussion): the assertion that blue DNTT 'represents the thermodynamically stable form' rests solely on its coexistence with green DNTT in commercial powders. No lattice-energy calculations, free-energy simulations, differential scanning calorimetry, or reversible phase-transition data are presented to establish thermodynamic preference. This is load-bearing for the headline claim that the blue polymorph 'governs' charge transport dimensionality in the material; if blue DNTT is instead a metastable kinetic product, the derived 3D transport network would describe a hypothetical rather than operative phase.

Authors: We agree that the thermodynamic stability assertion relies on indirect evidence from the persistent coexistence of the blue phase with the green phase in multiple commercial powder samples, which we interpret as indicating that the blue phase is not a transient kinetic product. However, we acknowledge that this does not constitute direct proof of thermodynamic preference. To address the referee's concern, we will add comparative lattice-energy calculations (using dispersion-corrected DFT) for both polymorphs in a revised manuscript. The abstract and relevant discussion sections will be updated to qualify the stability claim as supported by both experimental coexistence and computed relative energies, thereby reinforcing that the 3D transport network describes an operative phase. revision: yes
Referee: Computational results section on transfer integrals: the prediction of 3D transport and the specific mobility ratios (electron mobility along a/b exceeding hole mobility in green by a factor of two) are derived from the resolved crystal structure, but the manuscript does not clarify whether the hopping model or transfer-integral evaluation is parameter-free or incorporates any empirical adjustments. Without this detail or direct comparison to measured device mobilities, the link between the blue-phase structure and real-device performance remains incompletely substantiated.

Authors: We thank the referee for highlighting the need for methodological clarity. The transfer integrals were evaluated using a fully first-principles fragment-orbital approach within density functional theory, with no empirical parameters or fitting; reorganization energies were likewise computed ab initio, and charge transport was modeled via the Marcus hopping formalism using these values. We will revise the computational methods section to explicitly describe this parameter-free protocol and cite the relevant methodological references. Direct experimental mobility measurements on the newly isolated blue phase are not yet available, as device fabrication efforts are ongoing; we will add a brief discussion noting this limitation while emphasizing that the computed values are intended as theoretical predictions to guide future experiments and are consistent with established trends in related acene systems. revision: partial

Circularity Check

0 steps flagged

No circularity: central claims rest on experimental structure solution and independent simulations

full rationale

The derivation begins with experimental isolation and single-crystal XRD structure determination of the blue polymorph, followed by Raman/THz spectroscopy for confirmation and DFT-based transfer-integral calculations on the resolved lattice. No step fits a parameter to a data subset and then renames the output as a prediction; no self-citation supplies a uniqueness theorem or ansatz that the present work then treats as external; the thermodynamic-stability claim is an interpretive inference from coexistence rather than a mathematical reduction to prior fitted quantities. The 3D-transport conclusion follows directly from the herringbone packing geometry and computed integrals without circular re-use of the target result.

Axiom & Free-Parameter Ledger

0 free parameters · 0 axioms · 0 invented entities

Abstract provides no explicit free parameters, axioms, or invented entities; the claim rests on standard crystallographic and spectroscopic methods plus conventional transfer-integral calculations.

pith-pipeline@v0.9.0 · 5595 in / 1085 out tokens · 28684 ms · 2026-05-09T18:45:04.242467+00:00 · methodology

discussion (0)

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Works this paper leans on

63 extracted references

[1]

J., Hanifi, D

Ren, X., Bruzek, M. J., Hanifi, D. A., Schulzetenberg, A., Wu, Y ., Kim, C.-H., Zhang, Z., Johns, J. E., Salleo, A., Fratini, S., Troisi, A., Douglas, C. J. & Frisbie, C. D. Negative isotope effect on field-effect hole transport in fully substituted ¹³C-rubrene. Adv. Electron. Mater. 3, 1700018 (2017)

2017
[2]

& Takimiya, K

Yamamoto, T., Nishimura, T., Mori, T., Miyazaki, E., Osaka, I. & Takimiya, K. Largely π- extended thienoacenes with internal thieno[3,2 -b]thiophene substructures: synthesis, characterization, and organic field-effect transistor applications. Org. Lett. 14, 4914–4917 (2012)

2012
[3]

& Takimiya, K

Yamamoto, T. & Takimiya, K. Facile synthesis of highly π-extended heteroarenes, dinaphtho[2,3-b: 2′,3′-f]chalcogenopheno[3,2-b]chalcogenophenes, and their application to field-effect transistors. J. Am. Chem. Soc. 129, 2224–2225 (2007)

2007
[4]

T., Harkin, D

Schweicher, G., D’ Avino, G., Ruggiero, M. T., Harkin, D. J., Broch, K., Venkateshvaran, D., Liu, G., Richard, A., Ruzié, C., Armstrong, J., Kennedy, A. R., Shankland, K., Takimiya, K., Geerts, Y . H., Zeitler, J. A., Fratini, S. & Sirringhaus, H. Chasing th e “killer” phonon mode for the rational design of low -disorder, high-mobility molecular semicondu...

2019
[5]

& Hasegawa, T

Haas, S., Takahashi, Y ., Takimiya, K. & Hasegawa, T. High-performance dinaphtho-thieno- thiophene single-crystal field-effect transistors. Appl. Phys. Lett. 95, 1–4 (2009)

2009
[6]

J., Zheng, W., Volpi, M., Elsner, J., Broch, K., Geerts, Y

Giannini, S., Di Virgilio, L., Bardini, M., Hausch, J., Geuchies, J. J., Zheng, W., Volpi, M., Elsner, J., Broch, K., Geerts, Y . H., Schreiber, F., Schweicher, G., Wang, H. I., Blumberger, J., Bonn, M. & Beljonne, D. Transiently delocalized states enhance hole mobility in organic molecular semiconductors. Nat. Mater. 22, 1361–1369 (2023)

2023
[7]

& Takeya, J

Ishino, Y ., Miyata, K., Sugimoto, T., Watanabe, K., Matsumoto, Y ., Uemura, T. & Takeya, J. Ultrafast exciton dynamics in dinaphtho[2,3 ‑b:2′3′‑f]thieno[3,2‑b]thiophene thin films. Phys. Chem. Chem. Phys. 16, 7501–7512 (2014)

2014
[8]

& Aloisio, A

Campajola, M., Di Meo, P ., Di Capua, F., Branchini, P . & Aloisio, A. Dynamic Photoresponse of a DNTT Organic Phototransistor. Sensors 23, (2023)

2023
[9]

& Burghartz, J

Milvich, J., Zaki, T., Aghamohammadi, M., Rödel, R., Kraft, U., Klauk, H. & Burghartz, J. N. Flexible low voltage organic phototransistors based on air stable dinaphtho[2,3 b:2′,3′ f]thieno[3,2 b]thiophene. Org. Electron. 20, 63–68 (2015)

2015
[10]

& Qiu, L

Yu, F., Wu, S., Wang, X., Zhang, G., Lu, H. & Qiu, L. Flexible and low voltage organic phototransistors. RSC Adv. 7, 11572–11577 (2017). 25

2017
[11]

Za’aba, N. K. & Taylor, D. M. Photo-induced effects in organic thin film transistors based on dinaphtho[2,3-b:2′,3′-f]thieno[3,2-b′]thiophene. Org. Electron. 65, 39–48 (2019)

2019
[12]

Jiang, T., Wang, Y ., Huang, W., Ling, H., Tian, G., Deng, Y ., Geng, Y ., Ji, D. & Hu, W. Retina-inspired organic neuromorphic vision sensor with polarity modulation for decoding light information. Light: Sci. Appl. 12, 264 (2023)

2023
[13]

C., Chiang, Y

Hung, C. C., Chiang, Y . C., Lin, Y . C., Chiu, Y . C. & Chen, W. C. Conception of a smart artificial retina based on a dual mode organic sensing inverter. Adv. Sci. 8, 2100742 (2021)

2021
[14]

P ., Branchini, P ., Tortora, L

Scagliotti, M., Valletta, A., Milita, S., Mariucci, L., Giusi, G., Bouaamlat, H., Seitsonen, A. P ., Branchini, P ., Tortora, L. & Rapisarda, M. From structure to performance: the critical role of DNTT morphology in organic TFTs. ACS Appl. Mater. Interfaces 17, 38305–38320 (2025)

2025
[15]

Cruz-Cabeza, A. J. & Bernstein, J. Conformational polymorphism. Chem. Rev. 114, 2170– 2191 (2014)

2014
[16]

& Muccini, M

Melucci, M., Durso, M., Bettini, C., Gazzano, M., Maini, L., Toffanin, S., Cavallini, S., Cavallini, M., Gentili, D., Biondo, V., Generali, G., Gallino, F., Capelli, R. & Muccini, M. Structure – property relationships in multifunctional thieno(bis)imide base d semiconductors with different sized and shaped N-alkyl ends. J. Mater. Chem. C 2, 3448–3456 (2014)

2014
[17]

G., Toffanin, S., Melucci, M., Negri, F

Cappuccino, C., Canola, S., Montanari, G., Lopez, S. G., Toffanin, S., Melucci, M., Negri, F. & Maini, L. One molecule, four colors: discovering the polymorphs of a thieno(bis)imide oligomer. Cryst. Growth Des. 19, 2594–2603 (2019)

2019
[18]

G., Masino, M., Brutti, S., Bruni, F

Giunchi, A., Melchionna, F., Cacciotti, I., Gatti, M., Paternoster, M. G., Masino, M., Brutti, S., Bruni, F. & Carta, G. Lattice dynamics of quinacridone polymorphs: a combined Raman and computational approach. Cryst. Growth Des. 23, 6765–6773 (2023)

2023
[19]

G., Venuti, E

Salzillo, T., Brutti, F., Della Valle, R. G., Venuti, E. & Milano, C. An alternative strategy to polymorph recognition at work: the emblematic case of coronene. Cryst. Growth Des. 18, 4869–4873 (2018)

2018
[20]

U., Hübschle, J., van de Streek , R

Schmidt, M. U., Hübschle, J., van de Streek , R. R., Hasnain, S. S. & Bürgi, H. G. The thermodynamically stable form of solid barbituric acid: the enol tautomer. Angew. Chem. Int. Ed. 50, 7924–7926 (2011)

2011
[21]

& Morris, J

Bauer, J., Spanton, S., Henry, R., Quick, J., Dziki, W., Porter, W. & Morris, J. Ritonavir: an extraordinary example of conformational polymorphism. Pharm. Res. 18, 859–866 (2001)

2001
[22]

Jones, A. O. F., Chattopadhyay, B., Geerts, Y . H. & Resel, R. Substrate-induced and thin-film phases: polymorphism of organic materials on surfaces. Adv. Funct. Mater. 26, 2233–2255 (2016). 26

2016
[23]

& Hasegawa, T

Shioya, N., Eda, K., Shimoaka, T. & Hasegawa, T. Hidden thin -film phase of dinaphthothienothiophene revealed by high -resolution X -ray diffraction. Appl. Phys. Express 13, 095501 (2020)

2020
[24]

G., Venuti, E., Girlando, A., Masino, M., Liscio, F., Milita, S., Albonetti, C., D’ Angelo, P ., Shehu, A

Brillante, A., Bilotti, I., Della Valle, R. G., Venuti, E., Girlando, A., Masino, M., Liscio, F., Milita, S., Albonetti, C., D’ Angelo, P ., Shehu, A. & Biscarini, F. Structure and dynamics of pentacene on SiO₂: from monolayer to bulk structure. Phys. Rev. B 85, 195440 (2012)

2012
[25]

Pachmajer, S., Jones, A. O. F., Truger, M., Röthel, C., Salzmann, I., Werzer, O. & Resel, R. Self- limited growth in pentacene thin films. ACS Appl. Mater. Interfaces 9, 11977–11984 (2017)

2017
[26]

& Resel, R

Werzer, O., Stadlober, B., Haase, A., Oehzelt, M. & Resel, R. Full X -ray pattern analysis of vacuum deposited pentacene thin films. Eur. Phys. J. B 66, 455–459 (2008)

2008
[27]

Bouchoms, I. P . M., Schoonveld, W. A., Vrijmoeth, J. & Klapwijk , T. M. Morphology identification of the thin film phases of vacuum evaporated pentacene on SiO₂ substrates. Synth. Met. 104, 175–178 (1999)

1999
[28]

& Gong, J

He, Y ., Gao, Z., Zhang, T., Sun, J., Ma, Y ., Tian, N. & Gong, J. Seeding techniques and optimization of solution crystallization processes. Org. Process Res. Dev. 24, 1839 –1849 (2020)

2020
[29]

On modelling disordered crystal structures through restraints from molecule - in-cluster computations, and distinguishing static and dynamic disorder

Dittrich, B. On modelling disordered crystal structures through restraints from molecule - in-cluster computations, and distinguishing static and dynamic disorder. IUCrJ 8, 305–318 (2021)

2021
[30]

R., Bruno, I

Groom, C. R., Bruno, I. J., Lightfoot, M. P . & Ward, S. C. The Cambridge Structural Database. Acta Crystallogr. B 72, 171–179 (2016)

2016
[31]

& Chen, H

Xie, P ., Zhang, Y ., Li, Y ., Wang, C., Liu, F., Zhao, Y ., Huang, J. & Chen, H. Structures, properties, and device applications for [1]benzothieno[3,2-b]benzothiophene derivatives. Adv. Funct. Mater. 32, 2200843 (2022)

2022
[32]

& Bunz, U

Ueberricke, L., Schlögl, S., Krause, A.-M., Kaiser, U., Grüne, M., Koenig, B. & Bunz, U. H. F. Triptycene end-capped benzothienobenzothiophene and naphthothienobenzothiophene. Chem. Eur. J. 26, 12596–12605 (2020)

2020
[33]

R., Parkin, S

Schweicher, G., Lemaur, V., Niebel, C., Ruzié, C., Diao, Y ., Goto, O., Lee, W.-Y ., Kim, Y ., Arlin, J.-B., Karpinska, J., Kennedy, A. R., Parkin, S. R., Olivier, Y ., Mannsfeld, S. C. B., Cornil, J., Geerts, Y . H. & Bao, Z. Bulky end -capped [1]benzothieno[3,2 -b]benzothiophenes: Reaching high‑mobility organic semiconductors by fine tuning of the cryst...

2015
[34]

Polymorphism in Molecular Crystals (Oxford University Press, 2007)

Bernstein, J. Polymorphism in Molecular Crystals (Oxford University Press, 2007). 27

2007
[35]

G., Brillante, A., Masino, M

Venuti, E., Della Valle, R. G., Brillante, A., Masino, M. & Girlando, A. Probing pentacene polymorphs by lattice dynamics calculations. J. Am. Chem. Soc. 124, 2128–2129 (2002)

2002
[36]

G., Venuti, E

Brillante, A., Bilotti, I., Della Valle, R. G., Venuti, E. & Girlando, A. Probing polymorphs of organic semiconductors by lattice phonon Raman microscopy. CrystEngComm 10, 937–946 (2008)

2008
[37]

Ulbricht, R., Hendry, E., Shan, J., Heinz, T. F. & Bonn, M. Carrier dynamics in semiconductors studied with time-resolved terahertz spectroscopy. Rev. Mod. Phys. 83, 543–586 (2011)

2011
[38]

& Mayou, D

Ciuchi, S., Fratini, S. & Mayou, D. Transient localization in crystalline organic semiconductors. Phys. Rev. B 83, 081202 (2011)

2011
[39]

& Hasegawa, T

Yada, H., Yamada, T., Seki, K., Shimizu, T., Uemura, Y ., Takeya, J., Nishikawa, M., Okada, M., Okamoto, T. & Hasegawa, T. Evaluating intrinsic mobility from transient terahertz conductivity spectra of microcrystal samples of organic molecular semiconductor s. Appl. Phys. Lett. 115, 113301 (2019)

2019
[40]

& Hasegawa, T

Yada, H., Takeya, J., Uemura, Y ., Shimizu, T., Okada, M. & Hasegawa, T. Carrier dynamics of rubrene single -crystals revealed by transient broadband terahertz spectroscopy. Appl. Phys. Lett. 105, 143302 (2014)

2014
[41]

& Mayou, D

Fratini, S., Ciuchi, S. & Mayou, D. Phenomenological model for charge dynamics and optical response of disordered systems: application to organic semiconductors. Phys. Rev. B 89, 235201 (2014)

2014
[42]

Bučar, D., Lancaster, R. W. & Bernstein, J. Verschwundene Polymorphe: eine Neubetrachtung. Angew. Chem. Int. Ed. 127, 7076–7098 (2015)

2015
[43]

Dunitz, J. D. & Bernstein, J. Disappearing polymorphs. Acc. Chem. Res. 28, 193–200 (1995)

1995
[44]

& Rahimi, M

Nasiri, S., Mohammadi, M., Faraji, M., Ahmadi, S. & Rahimi, M. Modified Scherrer equation to calculate crystal size by XRD with high accuracy, examples Fe₂O₃, TiO₂ and V₂O₅. Nano Trends 3, 45–54 (2023)

2023
[45]

Sheldrick, G. M. SHELXT - Integrated space-group and crystal-structure determination. Acta Crystallogr. A 71, 3–8 (2015)

2015
[46]

Sheldrick, G. M. Crystal structure refinement with SHELXL. Acta Crystallogr. C Struct. Chem. 71, 3–8 (2015)

2015
[47]

F., Sovago, I., Cottrell, S

MacRae, C. F., Sovago, I., Cottrell, S. J., Galek, P . T. A., McCabe, P ., Pidcock, E., Platings, M., Shields, G. P ., Stevens, J. S., Towler, M. & Wood, P . Mercury 4.0: from visualization to analysis, design and prediction. CrystEngComm 53, 226–235 (2020). 28

2020
[48]

Soprani, L., Giunchi , A., Bardini, M., Meier, Q. N. & D’ Avino, G. Accurate and efficient phonon calculations in molecular crystals via minimal molecular displacements. J. Chem. Theory Comput. 21, 8073–8085 (2025)

2025
[49]

P ., Burke, K

Perdew, J. P ., Burke, K. & Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 77, 3865–3868 (1996)

1996
[50]

& Krieg, H

Grimme, S., Antony, J., Ehrlich, S. & Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H- Pu. Journal of Chemical Physics 132, (2010)

2010
[51]

& Goerigk, L

Grimme, S., Ehrlich, S. & Goerigk, L. Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem. 32, 1456–1465 (2011)

2011
[52]

& Hafner, J

Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47, 558– 561 (1993)

1993
[53]

Ab initio molecular -dynamics simulation of the liquid -metal–amorphous- semiconductor transition in germanium

Kresse, G. Ab initio molecular -dynamics simulation of the liquid -metal–amorphous- semiconductor transition in germanium. Phys. Rev. B 49, 14251–14269 (1994)

1994
[54]

& Furthmüller, J

Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996)

1996
[55]

& Furthmüller, J

Kresse, G. & Furthmüller, J. Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15–50 (1996)

1996
[56]

Software update: The ORCA program system—Version 5.0

Neese, F. Software update: The ORCA program system—Version 5.0. WIREs Comput. Mol. Sci. 12, e1606 (2022)

2022
[57]

The ORCA program system

Neese, F. The ORCA program system. WIREs Comput. Mol. Sci. 2, 73–78 (2012)

2012
[58]

& Ghosez, P

Veithen, M., Gonze, X. & Ghosez, P . Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory. Phys. Rev. B 71, 125107 (2005)

2005
[59]

& Troisi, A

Nematiaram, T., Ciuchi, S., Xie, X., Fratini, S. & Troisi, A. Practical computation of the charge mobility in molecular semiconductors using transient localization theory. J. Phys. Chem. C 123, 6989–6997 (2019)

2019
[60]

F., Coropceanu, V., Da Silva Filho, D

Valeev, E. F., Coropceanu, V., Da Silva Filho, D. A., Salman, S. & Brédas, J. L. Effect of electronic polarization on charge -transport parameters in molecular organic semiconductors. J. Am. Chem. Soc. 128, 9882–9886 (2006). 29

2006
[61]

& Brédas, J

Tu, Z., Yi, Y ., Coropceanu, V. & Brédas, J. L. Impact of phonon dispersion on nonlocal electron–phonon couplings in organic semiconductors: the naphthalene crystal as a case study. J. Phys. Chem. C 122, 44–49 (2018)

2018
[62]

C., Turner, G

Beard, M. C., Turner, G. M. & Schmuttenmaer, C. A. Terahertz spectroscopy. J. Phys. Chem. B 106, 7146–7159 (2002)

2002
[63]

D., Mics, Z., Bonn, M

Angelo, F. D., Mics, Z., Bonn, M. & Turchinovich, D. Ultra -broadband THz time -domain spectroscopy of common polymers using THz air photonics. Opt. Express 22, 12475–12485 (2014)

2014