Organic-Inorganic Hybrid Lead Iodide Perovskite Featuring Zero Dipole Moment Guanidinium Cations: A Theoretical Analysis

被引:122
作者
Giorgi, Giacomo [1 ,2 ]
Fujisawa, Jun-Ichi [3 ,4 ]
Segawa, Hiroshi [3 ]
Yamashita, Koichi [1 ,2 ]
机构
[1] Univ Tokyo, Sch Engn, Dept Chem Syst Engn, Bunkyo Ku, Tokyo 1138656, Japan
[2] CREST JST, Chiyoda Ku, Tokyo 1020076, Japan
[3] Univ Tokyo, RCAST, Meguro Ku, Tokyo 1538904, Japan
[4] Japan Sci & Technol Agcy JST, Precursory Res Embryon Sci & Technol PRESTO, Kawaguchi, Saitama 3320012, Japan
关键词
TOTAL-ENERGY CALCULATIONS; HALIDE PEROVSKITES; OCTAHEDRA; TRANSPORT; LENGTHS;
D O I
10.1021/acs.jpcc.5b00051
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Three-dimensional organic-inorganic lead iodide perovskites are potential photoconductive materials for solar cells. Nowadays, a high power conversion efficiency exceeding 20% can be achieved. However, perovskite solar cells are reported to suffer from a large hysteresis in the current-voltage curves. This may be attributed to the motion of organic cations with a permanent dipole moment in response to the applied electric field. Therefore, in order to suppress the hysteresis, organic cations that have a zero dipole moment and a molecular size well fitted to the lead iodide cavity are required. Using density functional theory calculations, we theoretically studied the thermodynamic stability and electronic properties of lead iodide perovskites with large guanidinium cations having a nearly zero dipole moment and compared the results with those predicted via the Goldschmidt tolerance factor. The properties of formamidinium-guanidinium (FA(1-x)GA(x)PbI(3)) intermediate alloys were also investigated.
引用
收藏
页码:4694 / 4701
页数:8
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