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

doi:10.1088/1674-1056/ab6655

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.

Keywords: solar cell high-throughput materials design first-principles calculations

Received: 19 November 2019
Revised: 25 December 2019
Accepted manuscript online:

PACS:	88.40.H-	(Solar cells (photovoltaics))
	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))

Fund: 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.

Corresponding Authors: Wan-Jian Yin
E-mail: wjyin@suda.edu.cn

Cite this article:

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

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