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First-principles calculations of Ti/N-codoping effect on electronic structures and optical properties of SiO2

PENG HU1, WEI DAI2,*

Affiliation

  1. School of Mathematics and Physics, Hubei Polytechnic University, Huangshi 435003,P.R.China
  2. School of Economics and Management, Hubei Polytechnic University, Huangshi 435003, P.R.China

Abstract

The electronic structures and optical properties of varies Ti/N-codoping SiO2 are investigated for the first time using the first principles calculations based on density functional theory (DFT). The results indicate the introduction of doped ions reduce the band gap compared to the SiO2 system, nearly by 1.4 eV on average, which may be partly attributed to the unoccupied N 2p states and the hybridization of Si 3s, 3p with N 2p and O 2p states. So Ti and N atoms may be possible doped elements for improving the optical properties of SiO2 system..

Keywords

First-principles, Ti/N, Electronic structure, Optical properties, Codoping.

Submitted at: April 11, 2012
Accepted at: Oct. 30, 2012

Citation

PENG HU, WEI DAI, First-principles calculations of Ti/N-codoping effect on electronic structures and optical properties of SiO2, Journal of Optoelectronics and Advanced Materials Vol. 14, Iss. 11-12, pp. 983-990 (2012)