High-Throughput Computational Screening of Two-Dimensional Semiconductors

Abstract

By performing high-throughput calculations using density functional theory combined with a semiempirical van der Waals dispersion correction, we screen 97 direct- and 253 indirect-gap two dimensional nonmagnetic semiconductors from near 1000 monolayers according to the energetic, thermodynamic, mechanical and dynamic stability criterions. We present the calculated results including lattice constants, formation energy, Young's modulus, Poisson's ratio, shear modulus, band gap, band structure, ionization energy and electron affinity for all the candidates satisfying our criteria.Comment: 12 pages, 11 figure