Electronegativity explanation on the efficiency-enhancing mechanism of the hybrid inorganic-organic perovskite ABX3 from first-principles study

doi:10.1088/1674-1056/25/2/027104

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.

Keywords: ABX₃ efficiency-enhancing mechanism of ABX₃ optical and electronic properties hybrid perovskite solar cells

Received: 27 August 2015
Revised: 14 October 2015
Accepted manuscript online:

PACS:	71.20.Rv	(Polymers and organic compounds)
	78.20.-e	(Optical properties of bulk materials and thin films)
	78.30.Jw	(Organic compounds, polymers)
	78.40.Me	(Organic compounds and polymers)

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

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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Electronegativity explanation on the efficiency-enhancing mechanism of the hybrid inorganic-organic perovskite ABX₃ from first-principles study

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