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Materials 2018, 11(6), 952; https://doi.org/10.3390/ma11060952

Analysis of Indium Oxidation State on the Electronic Structure and Optical Properties of TiO2

1
State Key Lab of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China
2
Shanghai Career Metallurgy Furnace Material Co., Ltd., Shanghai 201908, China
3
Department of Physics, Kohat University of Science and Technology (KUST), Kohat 26000, Pakistan
*
Author to whom correspondence should be addressed.
Received: 16 May 2018 / Revised: 30 May 2018 / Accepted: 31 May 2018 / Published: 5 June 2018
(This article belongs to the Section Energy Materials)
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Abstract

Due to the high formation energy of Indium interstitial defect in the TiO2 lattice, the most probable location for Indium dopant is substitutional sites. Replacing Ti by In atom in the anatase TiO2 shifted the absorption edge of TiO2 towards visible regime. Indium doping tuned the band structure of TiO2 via creating In 5p states. The In 5p states are successfully coupled with the O 2p states reducing the band gap. Increasing In doping level in TiO2 improved the visible light absorption. Compensating the charge imbalance by oxygen vacancy provided compensated Indium doped TiO2 model. The creation of oxygen vacancy widened the band gap, blue shifted the absorption edge of TiO2 and declined the UV light absorption. The 2.08% In in TiO2 is the optimal Indium doping concentration, providing suitable band structure for the photoelectrochemical applications and stable geometrical configuration among the simulated models. Our results provide a reasonable explanation for the improved photoactivity of Indium doped TiO2. View Full-Text
Keywords: Indium doped TiO2; oxidation state; doping concentration; optical response Indium doped TiO2; oxidation state; doping concentration; optical response
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Khan, M.; Lan, Z.; Zeng, Y. Analysis of Indium Oxidation State on the Electronic Structure and Optical Properties of TiO2. Materials 2018, 11, 952.

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