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Title: Bandgap Engineering of Lead-Free Double Perovskite Cs 2 AgBiBr 6 through Trivalent Metal Alloying

Abstract

The double perovskite family, A 2M IM IIIX 6, represents a promising route to overcome the lead toxicity issue confronting current photovoltaic (PV) standout, CH 3NH 3PbI 3. Given the generally large indirect bandgap within most known double perovskites, bandgap engineering provides an important approach for targeting outstanding PV performance within this family. Using Cs 2AgBiBr 6 as host, we demonstrate bandgap engineering through alloying of In III/Sb III. Cs 2Ag(Bi1- xM x)Br 6 (M = In, Sb) accommodates up to 75% In III with increased bandgap, and up to 37.5% Sb III with reduced bandgap—i.e., enabling ~0.41 eV bandgap modulation through introduction of the two metals, with smallest value of 1.86 eV for Cs 2Ag(Bi 0.625Sb 0.375)Br 6. Band structure calculations indicate that opposite bandgap shift directions associated with Sb/In substitution arise from different atomic configurations for these atoms. Associated photoluminescence and environmental stability of the three-metal systems are also assessed.

Authors:
 [1];  [2];  [2];  [2]; ORCiD logo [3]
  1. Duke Univ., Durham, NC (United States). Dept. of Mechanical Engineering and Materials Science, and Dept. of Chemistry
  2. Univ. of Toledo, OH (United States). Wright Center for Photovoltaics Innovation and Commercialization (PVIC)
  3. Duke Univ., Durham, NC (United States). Dept. of Mechanical Engineering and Materials Science, and Dept. of Chemistry
Publication Date:
Research Org.:
Duke Univ., Durham, NC (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Solar Energy Technologies Office (EE-4S)
OSTI Identifier:
1559767
Alternate Identifier(s):
OSTI ID: 1401904
Grant/Contract Number:  
EE0006712
Resource Type:
Accepted Manuscript
Journal Name:
Angewandte Chemie (International Edition)
Additional Journal Information:
Journal Name: Angewandte Chemie (International Edition); Journal Volume: 56; Journal Issue: 28; Journal ID: ISSN 1433-7851
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Du, Ke-zhao, Meng, Weiwei, Wang, Xiaoming, Yan, Yanfa, and Mitzi, David B. Bandgap Engineering of Lead-Free Double Perovskite Cs2 AgBiBr6 through Trivalent Metal Alloying. United States: N. p., 2017. Web. doi:10.1002/anie.201703970.
Du, Ke-zhao, Meng, Weiwei, Wang, Xiaoming, Yan, Yanfa, & Mitzi, David B. Bandgap Engineering of Lead-Free Double Perovskite Cs2 AgBiBr6 through Trivalent Metal Alloying. United States. doi:10.1002/anie.201703970.
Du, Ke-zhao, Meng, Weiwei, Wang, Xiaoming, Yan, Yanfa, and Mitzi, David B. Thu . "Bandgap Engineering of Lead-Free Double Perovskite Cs2 AgBiBr6 through Trivalent Metal Alloying". United States. doi:10.1002/anie.201703970. https://www.osti.gov/servlets/purl/1559767.
@article{osti_1559767,
title = {Bandgap Engineering of Lead-Free Double Perovskite Cs2 AgBiBr6 through Trivalent Metal Alloying},
author = {Du, Ke-zhao and Meng, Weiwei and Wang, Xiaoming and Yan, Yanfa and Mitzi, David B.},
abstractNote = {The double perovskite family, A2MIMIIIX6, represents a promising route to overcome the lead toxicity issue confronting current photovoltaic (PV) standout, CH3NH3PbI3. Given the generally large indirect bandgap within most known double perovskites, bandgap engineering provides an important approach for targeting outstanding PV performance within this family. Using Cs2AgBiBr6 as host, we demonstrate bandgap engineering through alloying of InIII/SbIII. Cs2Ag(Bi1-xMx)Br6 (M = In, Sb) accommodates up to 75% InIII with increased bandgap, and up to 37.5% SbIII with reduced bandgap—i.e., enabling ~0.41 eV bandgap modulation through introduction of the two metals, with smallest value of 1.86 eV for Cs2Ag(Bi0.625Sb0.375)Br6. Band structure calculations indicate that opposite bandgap shift directions associated with Sb/In substitution arise from different atomic configurations for these atoms. Associated photoluminescence and environmental stability of the three-metal systems are also assessed.},
doi = {10.1002/anie.201703970},
journal = {Angewandte Chemie (International Edition)},
number = 28,
volume = 56,
place = {United States},
year = {2017},
month = {5}
}

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Works referenced in this record:

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