The Tunable Electronic and Optical Properties of Two-Dimensional Bismuth Oxyhalides.

ABSTRACT: Two-dimensional (2D) bismuth oxyhalides (BiOX) have attracted much attention as potential optoelectronic materials. To explore their application diversity, we herewith systematically investigate the tunable properties of 2D BiOX using first-principles calculations. Their electronic and optical properties can be modulated by changing the number of monolayers, applying strain, and/or varying the halogen composition. The band gap shrinks monotonically and approaches the bulk value, the optical absorption coefficient increases, and the absorption spectrum redshifts as the layer number of 2D BiOX increases. The carrier transport property can be improved by applying tensile strain, and the ability of photocatalytic hydrogen evolution can be obtained by applying compressive strain. General strain

SUBMITTER: Zhou Y 

PROVIDER: S-EPMC10609128 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature