Exploring electronic structure and optical properties of 2D monolayer AS2S3 by first-principle’s calculation

Abstract

In the present work, the structural, electronic and optical properties of the 2D monolayer As2S3 have been systematically investigated by the first principles calculations. The monolayer As2S3 has stable structure in the 2D oblique lattice which is confirm by phonon dispersion. Here, the elemental projected band-structure and density of states of the monolayer As2S3 have been determined by using HSE functional. The calculated bandgap of the monolayer As2S3 has 3.29 eV (of the indirect nature). In the optical properties, the complex dielectric function and optical absorption spectrum have been studied. The results suggest that the 2D monolayer As2S3 as hopeful candidate for potential applications in nano-electronics and opto-electronics.