Effects of Transition Metal Substituents on Interfacial and Electronic Structure of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>/TiO<sub>2</sub> Interface: A First-Principles Comparative Study
Yao Guo,
Yuanbin Xue,
Xianchang Li,
Chengbo Li,
Haixiang Song,
Yongsheng Niu,
Hu Liu,
Xianmin Mai,
Jiaoxia Zhang,
Zhanhu Guo
Affiliations
Yao Guo
Department of Chemical and Environmental Engineering, Anyang Institute of Technology, Anyang 455000, China
Yuanbin Xue
Department of Chemical and Environmental Engineering, Anyang Institute of Technology, Anyang 455000, China
Xianchang Li
Department of Mathematics and Physics, Anyang Institute of Technology, Anyang 455000, China
Chengbo Li
Department of Mathematics and Physics, Anyang Institute of Technology, Anyang 455000, China
Haixiang Song
Department of Chemical and Environmental Engineering, Anyang Institute of Technology, Anyang 455000, China
Yongsheng Niu
Department of Chemical and Environmental Engineering, Anyang Institute of Technology, Anyang 455000, China
Hu Liu
Integrated Composites Laboratory (ICL), Department of Chemical & Biomolecular Engineering, University of Tennessee, Knoxville, TN 37996, USA
Xianmin Mai
School of Urban Planning and Architecture, Southwest Minzu University, Chengdu 610041, China
Jiaoxia Zhang
School of Material Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China
Zhanhu Guo
Integrated Composites Laboratory (ICL), Department of Chemical & Biomolecular Engineering, University of Tennessee, Knoxville, TN 37996, USA
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.
