Electronic structure analyses of Sn-doped In2O3

Electronic structures of Sti-doped In2O3 (ITO) have been investigated for t he first time by using a first-principles calculation method based on the d ensity functional theory. Calculated partial density of states (PDOS) analy ses showed that a Sri atom substituted for an indium one formed three impur ity bands with s-like symmetry, the second band of the three bands overlapp ed the conduction band of In2O3, and the Fermi energy of ITO was captured i n this impurity band. The PDOS analyses also revealed that the substitution of a Sn atom did not significantly destroy the shape of density of states around the bottom of the conduction band, which gave a physical foundation for the Burstein-Moss shift model used up to now. Carrier generation mechan ism and past experimental results, such as those of X-ray photoelectron spe ctroscopy, temperature dependency of electrical conductivity and carrier-co ncentration dependency of optical effective mass of ITO, are discussed base d on the present theoretical calculation results.