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

doi:10.1088/1674-1056/ab6655

中国物理B ›› 2020, Vol. 29 ›› Issue (2): 28803-028803.doi: 10.1088/1674-1056/ab6655

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇

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

Xiaowei Jiang(江小蔚), Wan-Jian Yin(尹万健)

1 College of Energy, Soochow Institute for Energy and Materials Innovations(SIEMIS), Soochow University, Suzhou 215006, China;
2 Key Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of Jiangsu Province, Soochow University, Suzhou 215006, China;
3 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

收稿日期:2019-11-19 修回日期:2019-12-25 出版日期:2020-02-05 发布日期:2020-02-05
通讯作者: Wan-Jian Yin E-mail:wjyin@suda.edu.cn
基金资助:
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, and the Suzhou Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies, China.

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

Xiaowei Jiang(江小蔚)^1,2, Wan-Jian Yin(尹万健)^1,2,3

1 College of Energy, Soochow Institute for Energy and Materials Innovations(SIEMIS), Soochow University, Suzhou 215006, China;
2 Key Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of Jiangsu Province, Soochow University, Suzhou 215006, China;
3 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

Received:2019-11-19 Revised:2019-12-25 Online:2020-02-05 Published:2020-02-05
Contact: Wan-Jian Yin E-mail:wjyin@suda.edu.cn
Supported by:
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, and the Suzhou Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies, China.

摘要/Abstract

摘要： Although the efficiency of CH₃NH₃PbI₃ 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), Ba₂BiNbS₆ (double perovskite), HgAl₂Se₄ (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.

关键词: solar cell, high-throughput, materials design, first-principles calculations

Abstract: Although the efficiency of CH₃NH₃PbI₃ 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), Ba₂BiNbS₆ (double perovskite), HgAl₂Se₄ (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.

Key words: solar cell, high-throughput, materials design, first-principles calculations

中图分类号: (Solar cells (photovoltaics))

88.40.H-

88.40.J- (Types of solar cells) 88.30.gg (Design and simulation) 31.15.es (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))

江小蔚, 尹万健. Designing solar-cell absorber materials through computational high-throughput screening[J]. 中国物理B, 2020, 29(2): 28803-028803.

Xiaowei Jiang(江小蔚), Wan-Jian Yin(尹万健). Designing solar-cell absorber materials through computational high-throughput screening[J]. Chin. Phys. B, 2020, 29(2): 28803-028803.

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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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