First-principle study of Structural and Electronic properties of Ti-doped SnO_2

摘要

The structural and electronic properties of Ti-doped SnO_2 with 6.25 at.% are investigated with the first principle calculations based on the density functional theory within the generalized gradient approximation. The calculation results indicate that the crystal structure of Sn_(0.9375)Ti_(0.0625)O_2 possesses a smaller volume; the bond length of Ti-O is shorter than that of Sn-O; the relative angle θ change value of Sn-O-Sn→Ti-O-Ti is about 1.07%. Ti-O bond possesses more covalent ingredient and stronger bond energy than Sn-O bond. After the replacement of one Ti atom, O atom bonded with Ti atom possessed fewer electrons, the ratio of charges possessed by Ti atom and O atom dose not agree with the stoichiometry of compound, create more holes at the top of VB of Sn_(0.9375)Ti_(0.0625)O_2, and lead to the increase of the conductivity.