First-principles study on electronic structure and optical properties of Cu-doped β-Ga2O3

The electronic and optical properties of the Cu-doped and intrinsic β-Ga2O3 are studied by using the first-principles calculation method. Results show that Cu-doped β-Ga2O3 can be fabricated in experiments. Two acceptor impurity levels are introduced near the top of the valence band by Cu dopant, indicating that Cu-doped gallium oxide is a promising p-type semiconductor. Cu-doped β-Ga2O3 can be used as intermediate band semiconductor in solar cell. Cu dopant induced 100% spin polarization near the Fermi level. The analysis results of optical properties reveal that Cu-doped β-Ga2O3 is a promising potential candidate for p-type ultraviolet (UV) transparent semiconductor.