Article High-Throughput Computational Screening of Two-Dimensional Semiconductors

Vei Wang (Xi’an University of Technology) ; Gang Tang (Beijing Institute of Technology) ; Ya-Chao Liu (Xi’an University of Technology) ; Ren-Tao Wang (Xi’an University of Technology) ; Hiroshi Mizuseki (Korea Institute of Science and Technology) ; Yoshiyuki Kawazoe (New Industry Creation Hatchery Center, Tohoku University, Sendai 980–8579, Japan) ; Jun Nara (International Center for Materials Nanoarchitectonics/Nano-Theory Field/First-Principles Simulation Group, National Institute for Materials ScienceROR) ; Wen Tong Geng (Hainan University)

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Vei Wang, Gang Tang, Ya-Chao Liu, Ren-Tao Wang, Hiroshi Mizuseki, Yoshiyuki Kawazoe, Jun Nara, Wen Tong Geng. High-Throughput Computational Screening of Two-Dimensional Semiconductors. Journal of Physical Chemistry Letters. 2022, 13 (), 11581-11594. https://doi.org/10.48505/nims.4313
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(abstract)

By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have screened 73 direct- and 183 indirect-gap 2D nonmagnetic semiconductors from nearly 1000 monolayers according to the criteria for thermodynamic, mechanical, dynamic, and thermal stabilities and conductivity type. We present the calculated lattice constants, formation energy, Young’s modulus, Poisson’s ratio, shear modulus, anisotropic effective mass, band structure, band gap, ionization energy, electron affinity, and simulated scanning tunnel microscopy for each candidate meeting our criteria. The resulting 2D semiconductor database provides an ideal platform for computational modeling and design of new 2D semiconductors and heterostructures in photocatalysis, nanoscale devices, and other applications. Further, a linear fitting model was proposed to evaluate band gap, ionization energy, and electron affinity of 2D semiconductors from the density functional theory (DFT) calculated data as initial input.

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  • In Copyright
    This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication inJournal of Physical Chemistry Letters, copyright © 2022 American Chemical Societyafter peer review. To access the final edited and published work see https://doi.org/10.1021/acs.jpclett.2c02972

Keyword: DFT, 2D Materials

Date published: 2022-12-22

Publisher: American Chemical Society

Journal:

  • Journal of Physical Chemistry Letters (ISSN: 19487185) vol. 13 p. 11581-11594

Funding:

  • ATLA JPJ004596 (二次元機能性原子薄膜を用いた革新的赤外線センサの研究)

Manuscript type: Author's version (Accepted manuscript)

MDR DOI: https://doi.org/10.48505/nims.4313

First published URL: https://doi.org/10.1021/acs.jpclett.2c02972

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Updated at: 2023-12-25 15:17:40 +0900

Published on MDR: 2023-12-25 16:30:31 +0900

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