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

Abstract

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.

Keywords: first-principles electronic structure charge carrier mobility elastic properties

Received: 02 April 2017
Revised: 20 June 2017
Accepted manuscript online:

PACS:	63.20.dk	(First-principles theory)
	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)

Fund:

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).

Corresponding Authors: Jun-Fei Wang
E-mail: junfei_w@126.com

Cite this article:

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 2017 Chin. Phys. B 26 106301

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

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