First-principles study on the electronic and optical properties of the ZnTe/InP heterojunction

摘要

In this study, the structural models and electronic and optical properties of the ZnTe/InP heterojunction (HJT) were systematically investigated by first-principles calculation based on density functional theory. The results show that the structural stability of model II is better than the other two stacking configurations, and the binding energy is the lowest when the interlayer spacing is 2.4 angstrom (d2.4-ZnTe/InP). The electronic structure of the ZnTe/InP HJT exhibits characteristics of type II band alignment. Additionally, it was found that the bandgap of the ZnTe/InP HJT can be readily tuned by changing the interlayer spacing. The charge density difference shows that covalent bonds are formed between the layers of the ZnTe/InP HJT, which can enhance the interfacial bonding strength of the heterostructure. The strongest peak of the absorption coefficient of the ZnTe/InP HJT appears in the ultraviolet zone, indicating that it has excellent ultraviolet absorption capacity. Overall, the relevant calculation results can provide a useful theoretical reference for the practical application of ZnTe/InP HJTs in nano-electronic devices.