First principles study on electronic structure of β-Ga2O3

We have studied the electronic structure of β-Ga2O3 using the first principles full-potential linearized augmented plane wave method. It is found that β-Ga2O3 has an indirect band gap with a conduction band minimum (CBM) at Γ point and a valence band maximum on the E line. The anisotropic optical properties are explained by the selection rule of the band-to-band transitions. On the other hand, the shape of the CBM is almost isotropic and, therefore, the observed electronic anisotropy in the n-type semiconducting state should not be attributed to the properties of a perfect lattice. The Burstein–Moss shift is discussed using the effect of several allowed transitions between the levels of the valence band and the CBM.