School of Physics, Beihang University, Beijing 100191, China.
Phys Chem Chem Phys. 2018 Dec 5;20(47):29931-29938. doi: 10.1039/c8cp06687f.
The structural and electronic properties of the black phosphorus/phosphorus pentoxide (BP/P4O10) van der Waals (vdW) heterostructure are investigated theoretically by first-principles calculations. The BP/P4O10 vdW heterostructure is a direct bandgap semiconductor with intrinsic type-II band alignment thus facilitating separation of photoexcited charge carriers. A transition from semiconducting to metallic is predicted under a positive electric field and the transition of type-II to type-I band alignment occurs under a negative electric field in the BP/P4O10 vdW heterostructure. Moreover, the bandgap can be modulated by adjusting the interlayer distance. The results indicate that the band offsets of the BP/P4O10 vdW heterostructure are tunable, consequently boding well for application to nanoelectronics and optoelectronics.
通过第一性原理计算研究了黑磷/五氧化二磷（BP/P4O10）范德华（vdW）异质结构的结构和电子性质。BP/P4O10 vdW 异质结构是一种直接带隙半导体，具有本征的 II 型能带排列，从而有利于光生载流子的分离。在正电场下，预测会发生从半导体到金属的转变，而在 BP/P4O10 vdW 异质结构中的负电场下，会发生从 II 型到 I 型能带排列的转变。此外，通过调整层间距离可以调节带隙。结果表明，BP/P4O10 vdW 异质结构的能带偏移是可调的，这对纳米电子学和光电子学的应用有很大的帮助。
