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Designing solar-cell absorber materials through computational high-throughput screening

Designing solar-cell absorber materials through computational high-throughput screening
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摘要 Although the efficiency of CH3 NH3 PI3 has been refreshed to 25.2%,stability and toxicity remain the main challenges for its applications.The search for novel solar-cell absorbers that are highly stable,non-toxic,inexpensive,and highly efficient is now a viable research focus.In this review,we summarize our recent research into the high-throughput screening and materials design of solar-cell absorbers,including single perovskites,double perovskites,and materials beyond Perovskites.BazrS3(single perovskite),Ba2 BiNbS6(double perovskite),HgAl2 Se4(spinel),and IrSb3(skutterudite)were discovered to be potential candidates in terms of their high stabilities,appropriate bandgaps,small carrier effective masses,and strong optical absorption. Although the efficiency of CH3 NH3 PI3 has been refreshed to 25.2%,stability and toxicity remain the main challenges for its applications.The search for novel solar-cell absorbers that are highly stable,non-toxic,inexpensive,and highly efficient is now a viable research focus.In this review,we summarize our recent research into the high-throughput screening and materials design of solar-cell absorbers,including single perovskites,double perovskites,and materials beyond Perovskites.BazrS3(single perovskite),Ba2 BiNbS6(double perovskite),HgAl2 Se4(spinel),and IrSb3(skutterudite)were discovered to be potential candidates in terms of their high stabilities,appropriate bandgaps,small carrier effective masses,and strong optical absorption.
作者 Xiaowei Jiang Wan-Jian Yin 江小蔚;尹万健(College of Energy,Soochow Institute for Energy and Materials Innovations(SIEMIS),Soochow University,Suzhou 215006,China;Key Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of Jiangsu Province,Soochow University,Suzhou 215006,China;Key Laboratory of Advanced Optical Manufacturing Technologies of Jiangsu Province&Key Laboratory of Modern Optical Technologies of Education Ministry of China,Soochow University,Suzhou 215006,China)
出处 《Chinese Physics B》 SCIE EI CAS CSCD 2020年第2期1-9,共9页 中国物理B(英文版)
基金 Project supported by the National Key Research and Development Program of China(Grant No.2016YFB0700700) the National Natural Science Foundation of China(Grant Nos.11674237,11974257,and 51602211) the Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD),China the Suzhou Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies,China。
关键词 solar cell HIGH-THROUGHPUT MATERIALS design FIRST-PRINCIPLES CALCULATIONS solar cell high-throughput materials design first-principles calculations
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