Electronic structure of α-Al2O3: Ab initio simulations and comparison with experiment

Al₂O₃ films 150 Å thick are deposited on silicon by the ALD technique, and their x-ray (XPS) and ultraviolet (UPS) photoelectron spectra of the valence band are investigated. The electronic band structure of corundum (α-Al₂O₃) is calculated by the ab initio density functional method and compared with experimental results. The α-Al₂O₃ valence band consists of two subbands separated with an ionic gap. The lower band is mainly formed by oxygen 2s states. The upper band is formed by oxygen 2p states with a contribution of aluminum 3s and 3p states. A strong anisotropy of the effective mass is observed for holes: m_h⊥* ≈ 6.3m₀ and m _h||* ≈ 0.36m₀. The effective electron mass is independent of the direction m_e||* ≈ m_e⊥ * ≈ 0.4m₀. © 2007 Pleiades Publishing, Ltd.