First-principles study of the electronic structure and optical properties of the InSe/ZrSSe heterostructure

Abstract Abstract: Based on the excellent physical properties of the two-dimensional materials InSe and ZrSSe, exploring whether their heterostructures can realize tunable band alignment has become an important scientific issue in the research of optoelectronic functional materials. In this work, first-principles calculations based on density functional theory (DFT) were employed to systematically investigate the evolution of the electronic structure and optical properties of InSe/ZrSSe van der