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Electronegativity explanation on the efficiency-enhancing mechanism of the hybrid inorganic-organic perovskite ABX3 from first-principles study |
Qing-Yuan Chen(陈清源)1, Yang Huang(黄杨)1, Peng-Ru Huang(黄鹏儒)1 Tai Ma(马泰)1, Chao Cao(曹超)2, Yao He(何垚)1 |
1. Department of Physics, Yunnan University, Kunming 650091, China; 2. Department of Physics, Hangzhou Normal University, Hangzhou 310036, China |
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Abstract Organic-inorganic hybrid perovskites play an important role in improving the efficiency of solid-state dye-sensitized solar cells. In this paper, we systematically explore the efficiency-enhancing mechanism of ABX3 (A =CH3NH3; B = Sn, Pb; X = Cl, Br, I) and provide the best absorber among ABX3 when the organic framework A is CH3NH3 by first-principles calculations. The results reveal that the valence band maximum (VBM) of the ABX3 is mainly composed of anion X p states and that conduction band minimum (CBM) of the ABX3 is primarily composed of cation B p states. The bandgap of the ABX3 decreases and the absorptive capacities of different wavelengths of light expand when reducing the size of the organic framework A, changing the B atom from Pb to Sn, and changing the X atom from Cl to Br to I. Finally, based on our calculations, it is discovered that CH3NH3SnI3 has the best optical properties and its light-adsorption range is the widest among all the ABX3 compounds when A is CH3NH3. All these results indicate that the electronegativity difference between X and B plays a fundamental role in changing the energy gap and optical properties among ABX3 compounds when A remains the same and that CH3NH3SnI3 is a promising perovskite absorber in the high efficiency solar batteries among all the CH3NH3BX3 compounds.
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Received: 27 August 2015
Revised: 14 October 2015
Accepted manuscript online:
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PACS:
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71.20.Rv
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(Polymers and organic compounds)
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78.20.-e
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(Optical properties of bulk materials and thin films)
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78.30.Jw
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(Organic compounds, polymers)
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78.40.Me
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(Organic compounds and polymers)
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Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 61366007, 11164032, and 61066005), the Program for New Century Excellent Talents in University of Ministry of Education of China (Grant No. NCET-12-1080), the Basic Applied Research Foundation of Yunnan Province, China (Grant Nos. 2011CI003 and 2013FB007), and the Excellent Young Talents in Yunnan University, China. |
Corresponding Authors:
Yao He
E-mail: yhe@ynu.edu.cn
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Cite this article:
Qing-Yuan Chen(陈清源), Yang Huang(黄杨), Peng-Ru Huang(黄鹏儒) Tai Ma(马泰), Chao Cao(曹超), Yao He(何垚) Electronegativity explanation on the efficiency-enhancing mechanism of the hybrid inorganic-organic perovskite ABX3 from first-principles study 2016 Chin. Phys. B 25 027104
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