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説明:

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.

権利情報:

• 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

キーワード: DFT, 2D Materials

刊行年月日: 2022-12-22

出版者: American Chemical Society

掲載誌:

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

研究助成金:

• 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)

原稿種別: 著者最終稿 (Accepted manuscript)

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

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

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更新時刻: 2023-12-25 15:17:40 +0900

MDRでの公開時刻: 2023-12-25 16:30:31 +0900