High-Throughput Computational Screening of Two-Dimensional Semiconductors

Two-dimensional (2D) materials have attracted great attention mainly due to their unique physical properties and ability to fulfill the demands of future nanoscale devices. 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…

• NN
  National Natural Science Foundation of China

  Award: 62173136
• MO
  Ministry of Defense- Japan

  Award: JPJ004596
• ED
  Education Department of Shaanxi Province

  Awards: 21JP088, 22JP058
• SP
  Shaanxi Provincial Science and Technology Department

  Awards: 2022JQ-063, 2021JQ-464, 2021JZ-48