High-Throughput Computational Screening of Two-Dimensional Semiconductors

By performing high-throughput calculations using van-der-Waals density-functional theory, we screen 120 direct- and 358 indirect-gap 2D nonmagnetic semiconductors from near 1000 2D monolayers according to energetic-, thermodynamic-, and mechanical-stability criterions. We present the calculated results including lattice constants, formation energy, Young's modulus, Poisson's ratio, band gap, band structure, ionization energy and electron affinity for all the systems satisfying our criterion.