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Methylammonium lead iodide perovskite, CH 3 NH 3 PbI 3 , has attracted particular attention due to its fast increase in efficiency in dye sensitization TiO 2  solid-state solar cells. We performed first-principles calculations to investigate several different types of CH 3 NH 3 PbI 3 /TiO 2  interfaces. The interfacial structures between the different terminated CH 3 NH 3 PbI 3  and phase TiO 2  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 TiO 2  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 TiO 2 , rutile (001) is the better candidate due to the better lattice and atoms arrangement match with CH 3 NH 3 PbI 3 .

Structures and Electronic Properties of Different CH3NH3PbI3/TiO2 Interface: A First-Principles Study