The first-principles calculation of the effects oxygen defect on the electronic structure of SnO2

In order to investigate the effects oxygen defect on the electronic structure of SnO₂, the structural change, band structure, density of states, and electron density difference of (11macr0) surface of SnO₂ in the rutile lattice phase were performed by the first-principles calculation of plane wave ultra-soft pseudo-potential technology based on the density function theory. The calculated conclusions were revealed that the oxygen defect changed the inner energy of SnO₂ crystal; the SnO₂ with oxygen vacancy defects had high conductivity of semiconductor; while the defect of surplus oxygen atom in interstitial position cause to enhance the degeneracy of VBs and weaken the communizing motion of electrons. The research results strongly guide the technical process of preparing SnO₂ thin film and powder in theory, and have scientific and theoretical value.