Electronic structures and optical properties of Zn-dopedβ-Ga_2O_3 with different doping sites

摘要

The electronic structures and optical properties of intrinsicβ-Ga2O3 and Zn-dopedβ-Ga2O3 are investigated by first-principles calculations.The analysis about the thermal stability shows that Zn-dopedβ-Ga2O3 remains stable. The Zn doping does not change the basic electronic structure ofβ-Ga2O3,but only generates an empty energy level above the maximum of the valence band,which is shallow enough to make the Zn-dopedβ-Ga2O3 a typical p-type semiconductor.Because of Zn doping,absorption and reflectivity are enhanced in the near infrared region.The higher absorption and reflectivity of ZnCa（2） than those of ZnCa（1）are due to more empty energy states of ZnCa（2）than those of ZnCa（1） near Ef in the near infrared region.