Castep-Based First-Principles Study Of The Electronic Structure And Properties Of α-Ga2O3

Abstract

Gallium oxide (Ga2O3 )is a wide-band semiconductor. Applications include power electronics, photodetectors and solar cells, among others. Gallium oxide (Ga2O3) is generally a typical n-type conduction mineral and so far it is very difficult to obtain stable p-type conduction. A great deal of work has been devoted to enhancing the p- type behavior of Ga2O3, particularly in the monoclinic β-Ga2O3 phase, by introducing metals such as Ca, Zn, and Cu. This research work mainly but not completely comes to the existence of very few theoretical work on the electrical band structure and other properties of doped allotrope α-Ga2O3. We investigate Cu-doped α-Ga2O3 with first- principles calculations in this paper. We optimized the geometry using the CASTEP calculation approach and the Perdew-Burke-Ernzerhof (PBE) functional of the Generalized Gradient Approximation (GGA). We are particularly interested in understanding the band structure, density of states (DOS), and optical properties of Cu- doped α-Ga2O3. All simulations were performed using Materials Studio, a software specifically designed for modeling and simulating materials. In this study, we would like to know how p-type conductivity occurs in α-Ga. We hope our findings will lead others to consider how to develop new semiconductor devices using α-Ga2O3.