| Summary: | Van der Waals heterostructures (vdWHs) have recently attracted much attention owing to their excellent physicochemical properties and extensive application prospects. The structural, electronic and optical properties of BlueP/MoSe2 vdWHs are systematically investigated based on the first-principles calculations. The BlueP/MoSe2 vdWHs are indirect band gap semiconductors with type II band alignment. Biaxial strain and external electric field (Efield) can effectively modulate the electronic and optical properties of the heterostructures. The biaxial strain and Efield not only can induce a transition of the semiconductors from type Ⅱ to type I band alignment, but also can achieve the semiconductor–metal transition. The band gap values of heterostructures show linear variation, while the characteristic of the indirect band gap is not changed under the Efield. Tensile strain can induce the red shift and the compressive strain cause the blue shift of the heterostructures. The work provides theoretical guidance for design of the photovoltaic materials and photoelectric devices.
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