Structural and Electronic Structure of SnO2 by the First-Principle Study

We performed first-principles calculations to investigate the effects of F, Cl and Sb impurities on the electronic properties of SnO2. We determined, firstly, the electronic structure of SnO2, its valence band maximum was an O 2p orbital and its conduction band minimum was predominantly antibonding Sn 5s and O 2p orbitals. Secondly, the electronic structure of the doped SnO2 was calculated. As n-type dopants, the F, Cl and Sb impurities exhibited shallow donor levels in the conduction band. These calculation results were in good agreement with our previous experiment that we obtained the low resistivity SnO2.