Ma Qianli, Ni Lei, Li Duan, Zhang Yan
School of Materials Science and Engineering, Chang'an University, Xi'an 710064, People's Republic of China.
J Phys Condens Matter. 2024 Nov 11;37(4). doi: 10.1088/1361-648X/ad8aba.
The geometric structure, electronic properties, and optical characteristics of BAs/InS heterostructures are investigated in the present study through the first-principles calculations of Density Functional Theory. The analysis shows that H1-stacking BAs/InS heterostructures with an interlayer distance of 3.6 Å have excellent stability compared with monolayer materials. Furthermore, this heterostructure is classified as a Type-II heterostructure, which promotes the formation of photo-generated electron-hole pairs. The band alignment, direction and magnitude of electronic transfer in BAs/InS heterostructures can be fine-tuned by applying the external electric field and stress, which can also induce a transition from Type-II to Type-I behavior, the indirect bandgap to direct bandgap also occurs. Moreover, absorption coefficient of the heterostructure can also be moderately enhanced and adjusted by external electric fields and stress. These findings suggest that BAs/InS heterostructures have potential applications in photoelectric detectors and laser technology.
本研究通过密度泛函理论的第一性原理计算，研究了BAs/InS异质结构的几何结构、电子性质和光学特性。分析表明，层间距离为3.6 Å的H1堆叠BAs/InS异质结构与单层材料相比具有优异的稳定性。此外，这种异质结构被归类为II型异质结构，有利于光生电子-空穴对的形成。通过施加外部电场和应力，可以对BAs/InS异质结构中的能带排列、电子转移方向和大小进行微调，这也可以诱导从II型到I型行为的转变，间接带隙到直接带隙也会发生。此外，外部电场和应力也可以适度增强和调节异质结构的吸收系数。这些发现表明，BAs/InS异质结构在光电探测器和激光技术方面具有潜在应用。
