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LEI LI1,* , WENSHI LI1, AIMIN JI2, ZIOU WANG1, CANYAN ZHU2, LIJUN ZHANG2, JIANFENG YANG1, LING-FENG MAO2,*
- Institute of Intelligent Structure and System, School of Electronics & Information Engineering, Soochow University, Suzhou 215006, P.R. China
- Institute of Intelligent Structure and System, Soochow University, Suzhou 215006, P.R. China
The “ab initio” calculations about the impact of the different locations of Ti or Cu interstitials in TiO2 on the visible light absorption are reported. We find the structure of TiO2 with both the Ti and Cu interstitials in the different Ti columns produces the improved absorptions of the visible light than those in the lattice space or in the same Ti column. These differences attribute to the former structure induces the delocalized states in the shallow defect energy level below the Fermi energy level, while for the latter ones, the localized states in the deep defect energy levels above the valence band maximum..
Interstitials, Defect, Visible light absorption, TiO2.
Submitted at: July 20, 2015
Accepted at: Aug. 3, 2016
LEI LI, WENSHI LI, AIMIN JI, ZIOU WANG, CANYAN ZHU, LIJUN ZHANG, JIANFENG YANG, LING-FENG MAO, The relationship between the interstitials location and visible light absorption in titanium dioxide: ab initio calculations, Journal of Optoelectronics and Advanced Materials Vol. 18, Iss. 7-8, pp. 661-665 (2016)
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