title: Structures and Electronic Properties of Different CH3NH3PbI3/TiO2 Interface: A First-Principles Study.
abstract: Methylammonium lead iodide perovskite, CH3NH3PbI3, has attracted particular attention due to its fast increase in efficiency in dye sensitization TiO2 solid-state solar cells. We performed first-principles calculations to investigate several different types of CH3NH3PbI3/TiO2 interfaces. The interfacial structures between the different terminated CH3NH3PbI3 and phase TiO2 are thoroughly explored, and the calculated results suggest that the interfacial Pb atoms play important roles in the structure stability and electronic properties. A charge transfer from Pb atoms to the O atoms of TiO2 lead to the band edge alignment of Pb-p above Ti-d about 0.4 eV, suggesting a better carries separation. On the other hand, for TiO2, rutile (001) is the better candidate due to the better lattice and atoms arrangement match with CH3NH3PbI3.
authors: Beijing Computational Science Research Center, No. 10 Dongbeiwang West Road, Haidian District, Beijing 100094, China.
authors: Wei
authors: W
authors: Geng
authors: Beijing Computational Science Research Center, No. 10 Dongbeiwang West Road, Haidian District, Beijing 100094, China.
authors: Chuan-Jia
authors: CJ
authors: Tong
authors: Chengdu Green Energy and Green Manufacturing Technology R&D Center, Chengdu, Sichuan, 610207, China.
authors: Jiang
authors: J
authors: Liu
authors: The National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, P.O.Box 919-111, Mianyang, Sichuan 621900, China.
authors: Wenjun
authors: W
authors: Zhu
authors: Beijing Computational Science Research Center, No. 10 Dongbeiwang West Road, Haidian District, Beijing 100094, China.|Chengdu Green Energy and Green Manufacturing Technology R&D Center, Chengdu, Sichuan, 610207, China.
authors: Woon-Ming
authors: WM
authors: Lau
authors: Beijing Computational Science Research Center, No. 10 Dongbeiwang West Road, Haidian District, Beijing 100094, China.
authors: Li-Min
authors: LM
authors: Liu