Effects of Cu, Zn Doping on the Structural, Electronic, and Optical Properties of α-Ga2O3: First-Principles Calculations

The intrinsic n-type conduction in Gallium oxides (Ga2O3) seriously hinders its potential optoelectronic applications. Pursuing p-type conductivity is of longstanding research interest for Ga2O3, where the Cu- and Zn-dopants serve as promising candidates monoclinic β-Ga2O3. However, theoretical band structure calculations Zn-doped allotrope α-Ga2O3 phase are rare, which focus present study based on first-principles density functional theory with Perdew–Burke–Ernzerhof under generalized gradient approximation. Our results unfold predominant Cu1+ Zn2+ oxidation states well type locations impurity bands that promote therein. Furthermore, optical absorption coefficients demonstrate foreign Cu Zn dopants induce migration ultraviolet light to visible–infrared region, can be associated induced 3d orbitals near Fermi level observed from electronic structure. work may provide guidance designing innovative α-Ga2O3-based devices.