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Effects of Transition Metal Substituents on Interfacial and Electronic Structure of CH3NH3PbI3/TiO2 Interface: A First-Principles Comparative Study

1
Department of Chemical and Environmental Engineering, Anyang Institute of Technology, Anyang 455000, China
2
Department of Mathematics and Physics, Anyang Institute of Technology, Anyang 455000, China
3
Integrated Composites Laboratory (ICL), Department of Chemical & Biomolecular Engineering, University of Tennessee, Knoxville, TN 37996, USA
4
Key Laboratory of Materials Processing and Mold (Zhengzhou University), Ministry of Education; National Engineering Research Center for Advanced Polymer Processing Technology, Zhengzhou University, Zhengzhou 450002, China
5
School of Urban Planning and Architecture, Southwest Minzu University, Chengdu 610041, China
6
School of Material Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China
*
Authors to whom correspondence should be addressed.
Nanomaterials 2019, 9(7), 966; https://doi.org/10.3390/nano9070966
Received: 21 June 2019 / Accepted: 28 June 2019 / Published: 1 July 2019
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Abstract

To evaluate the influence of transition metal substituents on the characteristics of CH3NH3PbI3/TiO2, we investigated the geometrical and electronic properties of transition metal-substituted CH3NH3PbI3/TiO2 by first-principles calculations. The results suggested that the substitution of Ti4+ at the five-fold coordinated (Ti5c) sites by transition metals is energetically favored. The substituted interface has enhanced visible light sensitivity and photoelectrocatalytic activity by reducing the transition energies. The transition metal substitution can effectively tune the band gap of the interface, which significantly improves the photo-reactivity. The substituted systems are expected to be more efficient in separating the photo-generated electrons-holes and active in the visible spectrum. View Full-Text
Keywords: organic-inorganic perovskites; interface; first-principles calculations organic-inorganic perovskites; interface; first-principles calculations
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Guo, Y.; Xue, Y.; Li, X.; Li, C.; Song, H.; Niu, Y.; Liu, H.; Mai, X.; Zhang, J.; Guo, Z. Effects of Transition Metal Substituents on Interfacial and Electronic Structure of CH3NH3PbI3/TiO2 Interface: A First-Principles Comparative Study. Nanomaterials 2019, 9, 966.

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