The electro-optical properties of Indium Selenide/Black Arsenic Phosphorus (InSe/α-AsP) van der Waals heterojunction have been systematically investigated by using first-principles calculations. The presented two-dimensional (2D) heterojunction possesses a narrow direct bandgap (1.07 eV), with a high absorption coefficient in the infrared region and a cutoff wavelength of ~2 μm. Type-II band alignment is predicted which would lead to an efficient separation of electrons and holes. Charge carrier mobilities are calculated reaching up to 10³ cm²V⁻¹s⁻¹ at room-temperature, which promises high-performance electron transport behavior. Lattice strain is revealed to tune the band structure but without changing the type-II band alignment of the InSe/α-AsP van der Waals heterojunction. These results suggest that InSe/α-AsP van der Waals heterojunction is a promising candidate for infrared photodetection devices.

通过第一性原理计算，系统地研究了硒化铟/黑砷磷（InSe /α-AsP）范德华异质结的电光性能。提出的二维（2D）异质结具有较窄的直接带隙（1.07 eV），在红外区具有高吸收系数，截止波长约为2μm。可以预测II型能带对准，这将导致电子和空穴的有效分离。电荷载体迁移率计算达到高达10 ³厘米² V ^-1小号^-1 在室温下，这有望实现高性能的电子传输性能。揭示出晶格应变可调节能带结构，但不会改变InSe /α-AsPvan der Waals异质结的II型能带排列。这些结果表明，InSe /α-AsP范德华异质结是红外光检测设备的有希望的候选物。