Electronic and optical properties of the ZrS2/HfSe2 van der Waals heterobilayer with native type-II band alignment

Abstract

Two-dimensional (2D) semiconductors have been attracting considerable interests for the potential applications in nano-optoelectronic devices. Here, we study the electronic and optical properties of the ZrS2/HfSe2 van der Waals (vdW) heterobilayer, which presents an intrinsic type-II band alignment. The conduction band minimum (CBM) and the valence band maximum (VBM) are separately dominated by the ZrS2 and HfSe2 layers, respectively. More importantly, the superior optical absorption of the heterostructure can be reached to the 106 amounts in ultraviolet region. Our results suggest that the 2D ZrS2/HfSe2 vdW heterobilayer would be likely utilized in the optoelectronic devices.