Lead-Free Halide Double Perovskite Cs2AgBiBr6 with Decreased Band Gap

Ji, Fuxiang (author): Linköpings universitet,Biomolekylär och Organisk Elektronik,Tekniska fakulteten

Klarbring, Johan (author): Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten

Wang, Feng (author): Linköpings universitet,Biomolekylär och Organisk Elektronik,Tekniska fakulteten

Ning, Weihua (author): Linköpings universitet,Biomolekylär och Organisk Elektronik,Tekniska fakulteten

Yin, Chunyang (author): Linköpings universitet,Biomolekylär och Organisk Elektronik,Tekniska fakulteten

Mendoza Figueroa, José Silvestre (author): Linköpings universitet,Biofysik och bioteknik,Tekniska fakulteten

Ederth, Thomas (author): Linköpings universitet,Biofysik och bioteknik,Tekniska fakulteten

Sun, Licheng, 1962- (author): KTH,Molekylär elektronik, CMD,Organisk kemi,KTH Royal Inst Technol, Sweden; Dalian Univ Technol, Peoples R China

Simak, Sergey (author): Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten

Abrikosov, Igor (author): Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Natl Univ Sci and Technol MISIS, Russia

Gao, Feng (author): Linköpings universitet,Biomolekylär och Organisk Elektronik,Tekniska fakulteten

(creator_code:org_t)

2020-06-22
2020
English.
In: Angewandte Chemie International Edition. - : Wiley-VCH Verlag. - 1433-7851 .- 1521-3773. ; 59:35, s. 15191-15194

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Abstract Subject headings

Environmentally friendly halide double perovskites with improved stability are regarded as a promising alternative to lead halide perovskites. The benchmark double perovskite, Cs2AgBiBr6, shows attractive optical and electronic features, making it promising for high-efficiency optoelectronic devices. However, the large band gap limits its further applications, especially for photovoltaics. Herein, we develop a novel crystal-engineering strategy to significantly decrease the band gap by approximately 0.26 eV, reaching the smallest reported band gap of 1.72 eV for Cs2AgBiBr6 under ambient conditions. The band-gap narrowing is confirmed by both absorption and photoluminescence measurements. Our first-principles calculations indicate that enhanced Ag/Bi disorder has a large impact on the band structure and decreases the band gap, providing a possible explanation of the observed band-gap narrowing effect. This work provides new insights for achieving lead-free double perovskites with suitable band gaps for optoelectronic applications.

By the author/editor: Ji, Fuxiang; Klarbring, Johan; Wang, Feng; Ning, Weihua; Wang, Linqin; Yin, Chunyang; show more...; Mendoza Figueroa ...; Christensen, C. ...; Etter, M.; Ederth, Thomas; Sun, Licheng, 19 ...; Simak, Sergey; Abrikosov, Igor; Gao, Feng; show less...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Materials Chemis ...

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Theoretical Chem ...

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