First-Principles Study of the Electronic Structureof Single-Crystalline InGaZnO4

摘要

Through first-principles calculations, we investigate the electronic structures of single crystals ofInGaZnO_4(sc-InGaZnO4), which have a complex structure consisting of InO_2layers inter-stackedwith GaZnO_2double layers. Within the GaZnO_2layers, Zn and Ga atoms alternatively occupy thecation sites. We find that the conduction band of the sc-InGaZnO_4is composed of the hybridizationof In-s, Ga-s, Zn-s and O-p orbitals while the valence bands are characterized dominantly by O-porbitals. At the conduction band, the energy of In-s band are lower than those of Ga and Zn atomsthe Ga-driven states are slightly lower than Zn-driven states, and the band widths of the Zn- andGa-driven bands are wider than that of the In-driven band.