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

中国物理B ›› 2016, Vol. 25 ›› Issue (2): 27104-027104.doi: 10.1088/1674-1056/25/2/027104

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

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)

1. Department of Physics, Yunnan University, Kunming 650091, China;
2. Department of Physics, Hangzhou Normal University, Hangzhou 310036, China

收稿日期:2015-08-27 修回日期:2015-10-14 出版日期:2016-02-05 发布日期:2016-02-05
通讯作者: Yao He E-mail:yhe@ynu.edu.cn
基金资助:
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.

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

Received:2015-08-27 Revised:2015-10-14 Online:2016-02-05 Published:2016-02-05
Contact: Yao He E-mail:yhe@ynu.edu.cn
Supported by:
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.

摘要/Abstract

摘要： 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.

关键词: ABX₃, efficiency-enhancing mechanism of ABX₃, optical and electronic properties, hybrid perovskite solar cells

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.

Key words: ABX₃, efficiency-enhancing mechanism of ABX₃, optical and electronic properties, hybrid perovskite solar cells

中图分类号: (Polymers and organic compounds)

71.20.Rv

78.20.-e (Optical properties of bulk materials and thin films) 78.30.Jw (Organic compounds, polymers) 78.40.Me (Organic compounds and polymers)

陈清源, 黄杨, 黄鹏儒, 马泰, 曹超, 何垚. Electronegativity explanation on the efficiency-enhancing mechanism of the hybrid inorganic-organic perovskite ABX₃ from first-principles study[J]. 中国物理B, 2016, 25(2): 27104-027104.

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[J]. Chin. Phys. B, 2016, 25(2): 27104-027104.

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

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

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