Origin of the Visible Photocatalytic Activity of N-doped In2O3: A Quantum Mechanical Study
DFT calculations are used to investigate the origin of the experimentally observed changes in visible photoactivity of cubic and rhombic In2O3 induced by N-doping. Two possible mechanisms for the red shift in N-doped In2O3 are tentatively put forward according to the doping types. For substitutional Ndoping models, our results show that in both polymorphs partial N 2p states mix with O 2p states and localized lie above the top of the valence band acting as the frontier orbital level. Electronic transitions from these localized states induce a red shift to the visible region of the optical absorption edge. For interstitial N-doping models, NO π antibonding states localized in the gap contribute to the impurity levels. The electronic transition from these states may well explain the mechanism of the red shift in interstitial N-doped In2O3. The calculated optical properties for all N-doped In2O3 show a significant visible light absorption about 400~600 nm, which correspond to the experimental result. This present work shows that N-doped iN2O3 will be a promising photocatalyst with favorable photocatalytic activity in the visible region.
Honggang Sun Weiliu Fan Yanlu Li Xiufeng Cheng Pan Li Xian Zhao
State Key Laboratory of Crystal Materials, Shandong University, Jinan, 250100, China State Key Laboratory of Crystal Materials, Shandong University, Jinan, 250100, China Department of C
国际会议
武汉
英文
523-542
2010-09-01（万方平台首次上网日期，不代表论文的发表时间）