HfS<sub>2</sub>/MoTe<sub>2</sub> vdW heterostructure: bandstructure and strain engineering based on first-principles calculation
Xinge Yang, Xiande Qin, Junxuan Luo, Nadeem Abbas, Jiaoning Tang, Yu Li, Kunming Gu
Abstract
layer, respectively, characterized as type-II band alignment, leading to potential photovoltaic applications. Optical spectra analysis also revealed that the materials have strong absorption coefficients in the visible and ultraviolet regions, which can be used in the detection of visible and ultraviolet light. Under an external strain perpendicular to the layer plane, the heterostructure exhibits a general transition from semiconductor to metal at a critical interlayer-distance of 2.54 Å. The carrier effective mass and optical properties of the heterostructures can also be modulated under external strain, indicating a good piezoelectric effect in the heterostructure.