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Electronic structure and optical properties of InSe/α-AsP van der Waals heterostructure from DFT calculations
Physica E: Low-dimensional Systems and Nanostructures ( IF 2.9 ) Pub Date : 2021-02-11 , DOI: 10.1016/j.physe.2021.114674
Songsong Wang , Yaoqiao Hu , Yadong Wei , Weiqi Li , Ngeywo Tolbert Kaner , Yongyuan Jiang , Jianqun Yang , Xingji Li

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.



中文翻译:

DFT计算得出InSe /α-AsP范德华异质结构的电子结构和光学性质

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。

更新日期:2021-03-03
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