Theoretical analysis of the DOS and band structural properties of Ti_(1-x)Sn_xO_2 solid solutions

摘要

The band structure and density of states (DOS) of Ti_(1-x)Sn_xO_2 solid solutions with x=0, 1/8, 1/4, 1/2 and 1 were investigated by means of the first-principle calculations based on density functional theory. The result indicated that band gap and Fermi level of TiO_2-SnO_2 vary continuously from those of pure TiO_2 to those of Sn content increasing. In addition, the DOS moves towards low energy and the bang gap is broadened with growing value of x. The wide band gap and the low density of the states in the conduction band result in the enhancement of photoactivity in Ti_(1-x)Sn_xO_2.