Lead-free Halide Perovskites via Functionality-directed Materials Screening

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• 英文论文题名：Lead-free Halide Perovskites via Functionality-directed Materials Screening
• 论文作者：张立军
• 年：2017
• 作者机构：吉林大学;
• 论文关键词：钙钛矿太阳能电池 ; 无铅材料 ; 新材料设计
• 会议召开时间：2017-05-27
• 会议录名称：第四届新型太阳能电池学术研讨会论文集
• 英文会议录名称：Abstract Book of the 4th Conference on New Generation Solar Cells
• 语种：英文
• 分类号：TB34;TM914.4
• 学会代码：ZKYQ
• 会议名称：第四届新型太阳能电池学术研讨会
• 会议地点：中国北京
• 主办单位：中国可再生能源学会光化学专业委员会
• 学会名称：中国科学院物理研究所清洁能源实验室
• 页数：1
• 文件大小：670k
• 原文格式：D
• 会议级别：全国

摘要

Hybrid organic-inorganic halide perovskites with the prototype material of CH_3NH_3PbI_3 have recently attracted much interest as low-cost and high-performance photovoltaic absorbers but one would like to improve its stability and get rid of toxic Pb.We used photovoltaic-functionality-directed materials screening approach to rationally design via first-principles DFT calculations Pb-free halide perovskites.Screening criteria involve thermodynamic and crystallographic stability, as well as solar band gaps, light carrier effective masses, reasonable exciton binding, etc.We considered both single atomic substitutions in AMX_3 normal perovskites(altering A, M and X individually)[1] as well as double substitution of 2M into B+C pair in A_2BCX_6 double-perovskites [2,3].Chemical trends in phase stabilities and optoelectronic properties are discussed with some promising cases comparable to CH_3NH_3PbI_3.Meanwhile, our joint theory-experiment study indicates that highly-oriented Sn-based two-dimensional perovskites are promising Pb-free solar absorbers, showing power conversion efficiencies up to 5.94%(without the requirement of further device structure engineering) and more importantly high device stability.[4]
Hybrid organic-inorganic halide perovskites with the prototype material of CH_3NH_3PbI_3 have recently attracted much interest as low-cost and high-performance photovoltaic absorbers but one would like to improve its stability and get rid of toxic Pb.We used photovoltaic-functionality-directed materials screening approach to rationally design via first-principles DFT calculations Pb-free halide perovskites.Screening criteria involve thermodynamic and crystallographic stability, as well as solar band gaps, light carrier effective masses, reasonable exciton binding, etc.We considered both single atomic substitutions in AMX_3 normal perovskites(altering A, M and X individually)[1] as well as double substitution of 2M into B+C pair in A_2BCX_6 double-perovskites [2,3].Chemical trends in phase stabilities and optoelectronic properties are discussed with some promising cases comparable to CH_3NH_3PbI_3.Meanwhile, our joint theory-experiment study indicates that highly-oriented Sn-based two-dimensional perovskites are promising Pb-free solar absorbers, showing power conversion efficiencies up to 5.94%(without the requirement of further device structure engineering) and more importantly high device stability.[4]

引文

[1]Dongwen Yang,Jian Lv,Xingang Zhao,Qiaoling Xu,Yuhao Fu,Yiqiang Zhan,Alex Zunger*,and Lijun Zhang*,Chem.Mater.29,524(2017).
    [2]Xin-Gang Zhao,Jihui Yang,Yuhao Fu,Dongwen Yang,Qiaoling Xu,Liping Yu,Su-Huai Wei*,and Lijun Zhang*,J.Am.Chem.Soc.139,2630(2017).
    [3]Xin-Gang Zhao,Dongwen Yang,Yuanhui Sun,Tianshu Li,Lijun Zhang*,Liping Yu,and Alex Zunger,J.Am.Chem.Soc.10.1021/jacs.7b02120(2017).
    [4]Yuqin Liao,Hefei Liu,Wenjia Zhou,Dongwen Yang,Yuequn Shang,Zhifang Shi,Binghan Li,Xianyuan Jiang,Lijun Zhang*,Li Na Quan,Rafael Quintero-Bermudez,Brandon R.Sutherland,Qixi Mi,Edward H.Sargent,and Zhijun Ning*,J.Am.Chem.Soc.10.1021/jacs.7b01815(2017).