First-principles analysis of the structural, electronic, and elastic properties of cubic organic-inorganic perovskite HC(NH2)2PbI3

doi:10.1088/1674-1056/26/10/106301

中国物理B ›› 2017, Vol. 26 ›› Issue (10): 106301-106301.doi: 10.1088/1674-1056/26/10/106301

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

First-principles analysis of the structural, electronic, and elastic properties of cubic organic-inorganic perovskite HC(NH₂)₂PbI₃

Jun-Fei Wang(王俊斐), Xiao-Nan Fu(富笑男), Jun-Tao Wang(王俊涛)

College of Science, Henan University of Technology, Zhengzhou 450001, China

收稿日期:2017-04-02 修回日期:2017-06-20 出版日期:2017-10-05 发布日期:2017-10-05
通讯作者: Jun-Fei Wang E-mail:junfei_w@126.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51572219), the Natural Science Foundation of Shaanxi Province, China (Grant No. 2015JM1018), the Graduate Innovation Fund of Northwest University of China (Grant No. YJG15007), the Henan Provincial Foundation and Frontier Technology Research Program, China (Grant Nos. 2013JCYJ12 and 2013JCYJ13), the Fund from Henan University of Technology, China (Grant No. 2014YWQN08), and the Natural Science Fund from the Henan Provincial Education Department, China (Grant No. 16A140027).

First-principles analysis of the structural, electronic, and elastic properties of cubic organic-inorganic perovskite HC(NH₂)₂PbI₃

Jun-Fei Wang(王俊斐), Xiao-Nan Fu(富笑男), Jun-Tao Wang(王俊涛)

College of Science, Henan University of Technology, Zhengzhou 450001, China

Received:2017-04-02 Revised:2017-06-20 Online:2017-10-05 Published:2017-10-05
Contact: Jun-Fei Wang E-mail:junfei_w@126.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51572219), the Natural Science Foundation of Shaanxi Province, China (Grant No. 2015JM1018), the Graduate Innovation Fund of Northwest University of China (Grant No. YJG15007), the Henan Provincial Foundation and Frontier Technology Research Program, China (Grant Nos. 2013JCYJ12 and 2013JCYJ13), the Fund from Henan University of Technology, China (Grant No. 2014YWQN08), and the Natural Science Fund from the Henan Provincial Education Department, China (Grant No. 16A140027).

摘要/Abstract

摘要：

The structural, electronic, and elastic properties of cubic HC(NH₂)₂PbI₃ perovskite are investigated by density functional theory using the Tkatchenko-Scheffler pairwise dispersion scheme. Our relaxed lattice parameters are in agreement with experimental data. The hydrogen bonding between NH₂ and I ions is found to have a crucial role in FAPbI₃ stability. The first calculated band structure shows that HC(NH₂)₂PbI₃ has a direct bandgap (1.02 eV) at R-point, lower than the bandgap (1.53 eV) of CH₃NH₃PbI₃. The calculated density of states reveals that the strong hybridization of s(Pb)-p(I) orbital in valence band maximum plays an important role in the structural stability. The photo-generated effective electron mass and hole mass at R-point along the R-Γ and R-M directions are estimated to be smaller:m_e^*=0.06m₀ and m_h^*=0.08m₀ respectively, which are consistent with the values experimentally observed from long range photocarrier transport. The elastic properties are also investigated for the first time, which shows that HC(NH₂)₂PbI₃ is mechanically stable and ductile and has weaker strength of the average chemical bond. This work sheds light on the understanding of applications of HC(NH₂)₂PbI₃ as the perovskite in a planar-heterojunction solar cell light absorber fabricated on flexible polymer substrates.

关键词: first-principles, electronic structure, charge carrier mobility, elastic properties

Abstract:

Key words: first-principles, electronic structure, charge carrier mobility, elastic properties

中图分类号: (First-principles theory)

63.20.dk

74.25.Jb (Electronic structure (photoemission, etc.)) 72.20.Jv (Charge carriers: generation, recombination, lifetime, and trapping) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

王俊斐, 富笑男, 王俊涛. First-principles analysis of the structural, electronic, and elastic properties of cubic organic-inorganic perovskite HC(NH₂)₂PbI₃[J]. 中国物理B, 2017, 26(10): 106301-106301.

Jun-Fei Wang(王俊斐), Xiao-Nan Fu(富笑男), Jun-Tao Wang(王俊涛). First-principles analysis of the structural, electronic, and elastic properties of cubic organic-inorganic perovskite HC(NH₂)₂PbI₃[J]. Chin. Phys. B, 2017, 26(10): 106301-106301.

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First-principles analysis of the structural, electronic, and elastic properties of cubic organic-inorganic perovskite HC(NH₂)₂PbI₃

First-principles analysis of the structural, electronic, and elastic properties of cubic organic-inorganic perovskite HC(NH₂)₂PbI₃

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