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Lead‐free halide double perovskite Cs2AgBiBr6 with decreased bandgap

DOI: 10.1002/anie.202005568 DOI Help

Authors: Fuxiang Ji (Linköping University) , Johan Klarbring (Linköping University) , Feng Wang (Linköping University) , Weihua Ning (Linköping University) , Linqin Wang (KTH Royal Institute of Technology) , Chunyang Yin (Linköping University) , José Silvestre Mendoza Figueroa (Linkopings Universitet) , Christian Kolle Christensen (Deutsches Elektronen-Synchrotron (DESY)) , Martin Etter (Deutsches Elektronen-Synchrotron (DESY)) , Thomas Ederth (Linköping University) , Licheng Sun (KTH Royal Institute of Technology; Dalian University of Technology) , Sergei Simak (Linköping University) , Igor Abrikosov (National University of Science and Technology “MISIS”) , Feng Gao (Linköping University)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Angewandte Chemie International Edition

State: Published (Approved)
Published: May 2020
Diamond Proposal Number(s): 20805

Open Access Open Access

Abstract: 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 bandgap limits its further applications, especially for photovoltaics. Herein, we develop a novel crystal‐engineering strategy to significantly decrease the bandgap by ~0.26 eV, reaching the smallest reported bandgap of 1.72 eV for Cs2AgBiBr6 at ambient conditions. The bandgap 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 bandgap, providing a possible explanation of the observed bandgap narrowing effect. This work provides new insights for achieving lead‐free double perovskites with suitable bandgaps for optoelectronic applications.

Subject Areas: Chemistry, Materials

Instruments: I19-Small Molecule Single Crystal Diffraction


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