Tuning the electronic structure and absorption spectrum of ZnTe/ZnS heterojunctions by selective doping with yttrium: A first-principle study

This paper systematically investigates the electronic structure and optical properties of zinc-blende ZnTe, ZnS systems, ZnTe/ZnS heterojunctions, and Y-doped ZnTe/ZnS heterostructions using the generalized gradient approximation (GGA) method under the density functional theory (DFT) framework. The results show that compared to the single-component ZnTe or ZnS systems, the ZnTe/ZnS heterojunction has a smaller bandgap width and undergoes a redshift in the absorption spectrum, which is favorable for more valence band electrons to be excited by light and transition to the conduction band, thereby enhancing the optoelectronic properties of the material. After Y-doping in the ZnTe/ZnS heterojunction system, when the doping concentration is between 1.56[Formula: see text]at% and 4.69[Formula: see text]at%, doping Y in the ZnS layer would result in the lowest energy formation of the system. Therefore, it can be inferred that in experiments, if the doping concentration is increased beyond this range, Y atoms are more likely to be arranged in the ZnS layer. Compared with the pure ZnTe/ZnS heterojunction system, increasing the Y doping concentration results in a wider bandgap and a more prominent blue shift in the absorption spectrum. Therefore, it is possible to adjust the bandgap of the heterojunction by changing the doping concentration to fabricate heterojunction device with different photoelectric effects and luminescence properties.