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Citation: LIU Na, HUANG Chu-Yun, ZHU Lin, CHEN Yi, XU Guo-Wang, CHU Liang, MA Xin-Guo. Organic Cation Effect on the Physical Properties of CH₃NH₃PbI₃ Perovskite from the First-principles Study[J]. Chinese Journal of Structural Chemistry, ;2016, 35(8): 1297-1305. doi: 10.14102/j.cnki.0254-5861.2011-1076 shu

Organic Cation Effect on the Physical Properties of CH₃NH₃PbI₃ Perovskite from the First-principles Study

LIU Na ^a ,
HUANG Chu-Yun ^a,b ,
ZHU Lin ^a ,
CHEN Yi ^a ,
XU Guo-Wang ^a,b ,
CHU Liang ^c ,
MA Xin-Guo ^a,b

1.
a School of Science, Hubei University of Technology, Wuhan 430068, China;
2.
b Hubei Collaborative Innovation Center for High-efficiency Utilization of Solar Energy, Hubei University of Technology, Wuhan 430068, China;
3.
c School of Science, Nanjing University of Posts and Telecommunications, Nanjing 210046, China

Received Date: 2 December 2015
Available Online: 6 June 2016
Fund Project: Supported by the program for National Natural Science Foundation of China (51102150, 51472081) (51102150, 51472081) Foundation of Hubei University of Technology for High-level Talents (GCRC13014) (GCRC13014) Development Founds of Hubei Collaborative Innovation Center (HBSKFZD2014003, HBSKFZD2014011, HBSKFZD2015004) (HBSKFZD2014003, HBSKFZD2014011, HBSKFZD2015004)

The effect of the distribution of organic cations CH₃NH₃⁺(MA⁺) on the stability, electronic structures and optical properties of CH₃NH₃PbI₃ perovskite have been investigated using the plane-wave ultrasoft pseuudopotentials. Generalized gradient approximation and local density approximation are used to optimize the geometries of six models, which are different in the orientation of organic cations. The results show that model C is more stable than others, and the main contribution to the top of valence band is from I 5p states. In the bottom of conduction bands, the main components are Pb 6s states with an overlapping of I 5p states. When the orientation of organic group is transforming, the PbI₆ octahedra will distort and the band structure will alter with it, which affect the generation and migration of photon-generated carriers and optical properties.
- perovskite solar cell,
- CH₃NH₃PbI₃,
- structure stability,
- first-principles
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