Electronic structure and optical properties of Bi,N co-doped SnO2

Abstract

The geometry, electronic structure, and optical properties of Bi and N co-doped SnO 2 are investigated by first-principles calculations. The calculated results show that the N and Bi atoms can be introduced to intrinsic SnO 2 with reasonable formation energy (8.95-9.61 eV/cell) at different sites. Interestingly, the BiSn 15 O 31 N presents the character of indirect gap semiconductor with n-type conductivity. Increasing the doping concentration of N or Bi, BiSn 15 O 32-x N x (x = 2,3) behaves like a hole-rich semiconductor, while Bi y Sn 16-y O 31 N (y = 2,3) possesses the characteristic of metal. Moreover, the band gap of doped structures becomes smaller than intrinsic SnO 2 due to the emergence of energy bands contributing from doping elements near the Fermi level. The absorption intensity is enhanced in UV region, and the optical absorption edge shows red-shift phenomenon for all the doped systems. Our results on Bi,N co-doped SnO 2 display the improved capacity of absorption and broadened absorption region. These findings can be utilized in light sensor and solar cell.

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