Ab initio calculation of electronic and optical properties of vdWHs HfX2/BSb(X=Se,S) using density functional theory

Abstract

Abstract Recently, another series of two-dimensional (2D) materials called van der Waals heterostructures (vdWhs) have attracted a lot of attention due to their outstanding properties and wide application in electronic and optical devices. Based on density functional theory (DFT) calculations, the properties of heterostructures were investigated with two different vertical arrangements, formed by two isolated sheets of HfX2(X=Se,S) and Boron antimonide(BSb) monolayer. In particular, vdW interactions are present in all these heterogeneous structures rather than covalent bonding. All the structures are semiconductor with indirect k-M gap, for which the HSE06 functional exhibit a larger gap, but the electronic gap of all heterostructures is smaller than the electronic gap of their constituent sheets. In addition, all vdWHs show excellent optical absorption in the visible, near-infrared, and ultraviolet regions in the x direction, while the absorption peaks for all vdWHs are higher in the z direction. By fabricating heterostructures from isolated plates, their absorption power increases. The present review demonstrates an effective method for the design of novel vdWHs, and it explores their applications for photocatalytic, photovoltaic, and optical devices.