Electronic and optical properties of C and Nb co-doped anatase TiO₂

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• 作者：H.X. Zhu^a ; ^b ; J.-M. Liu^a ; ^{shyzhhx13@163.com" class="auth_mail}
• 关键词：Anatase TiO2 ; Electronic structure ; Optical absorption
• 刊名：Computational Materials Science
• 出版年：1 April, 2014
• 年：2014
• 卷：85
• 期：Complete
• 页码：164-171
• 全文大小：2257 K

文摘

The electronic and optical properties of C, C-Nb and C-2Nb doped anatase TiO₂ are studied using the first principles calculations. For the C-doped TiO₂, three subbands in the band gap are generated due to the C-2p states, which suppress the effective band gap for electron transfer, while the gap states are partially occupied and probably serve as the recombination centers for electrons and holes. Therefore, the C-2Nb co-doping is investigated for the charge compensation consideration. Two possible co-doping configurations are comprehensively studied and compared. The three subbands in the band gap of the C mono-doped TiO₂ become fully occupied because the two Nb atoms contribute sufficient electrons for compensation. Furthermore, the optical properties of the co-doped TiO₂ and pure TiO₂ are calculated. It is found that the optical absorption of the C-2Nb co-doped TiO₂ extends its coverage over the visible light region.