Bandgap Engineering of Lead‐Free Double Perovskite Cs 2 AgBiBr 6 through Trivalent Metal Alloying

Du, Ke‐zhao; Meng, Weiwei; Wang, Xiaoming; Yan, Yanfa; Mitzi, David B.

doi:10.1002/ange.201703970

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

Abstract

Abstract The double perovskite family, A ₂ M ^I M ^III X ₆ , is a promising route to overcome the lead toxicity issue confronting the current photovoltaic (PV) standout, CH ₃ NH ₃ PbI ₃ . Given the generally large indirect band gap within most known double perovskites, band‐gap engineering provides an important approach for targeting outstanding PV performance within this family. Using Cs ₂ AgBiBr ₆ as host, band‐gap engineering through alloying of In ^III /Sb ^III has been demonstrated in the current work. Cs ₂ Ag(Bi _{1− x} M _x )Br ₆ (M=In, Sb) accommodates up to 75 % In ^III with increased band gap, and up to 37.5 % Sb ^III with reduced band gap; that is, enabling ca. 0.41 eV band gap modulation through introduction of the two metals, with smallest value of 1.86 eV for Cs ₂ Ag(Bi _0.625 Sb _0.375 )Br ₆ . Band structure calculations indicate that opposite band gap 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:

Du, Ke‐zhao ^[1]; Meng, Weiwei ^[2]; Wang, Xiaoming ^[2]; Yan, Yanfa ^[2];

^[1]

Department of Mechanical Engineering and Materials Science, and Department of Chemistry Duke University Box 90300 Hudson Hall Durham NC 27708-0300 USA
Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization The University of Toledo Toledo OH 43606 USA

Publication Date:: Mon Jun 12 00:00:00 EDT 2017

Sponsoring Org.:: USDOE

OSTI Identifier:: 1401903

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Angewandte Chemie

Additional Journal Information:: Journal Name: Angewandte Chemie Journal Volume: 129 Journal Issue: 28; Journal ID: ISSN 0044-8249

Publisher:: Wiley Blackwell (John Wiley & Sons)

Country of Publication:: Germany

Language:: English

Citation Formats


                    Du, Ke‐zhao, Meng, Weiwei, Wang, Xiaoming, Yan, Yanfa, and Mitzi, David B. Bandgap Engineering of Lead‐Free Double Perovskite Cs 2 AgBiBr 6 through Trivalent Metal Alloying.  Germany: N. p., 2017. 
Web.  doi:10.1002/ange.201703970.

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                    Du, Ke‐zhao, Meng, Weiwei, Wang, Xiaoming, Yan, Yanfa, & Mitzi, David B. Bandgap Engineering of Lead‐Free Double Perovskite Cs 2 AgBiBr 6 through Trivalent Metal Alloying.  Germany.  https://doi.org/10.1002/ange.201703970

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                    Du, Ke‐zhao, Meng, Weiwei, Wang, Xiaoming, Yan, Yanfa, and Mitzi, David B. Mon .  
"Bandgap Engineering of Lead‐Free Double Perovskite Cs 2 AgBiBr 6 through Trivalent Metal Alloying".  Germany.  https://doi.org/10.1002/ange.201703970.

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@article{osti_1401903,

  title        = {Bandgap Engineering of Lead‐Free Double Perovskite Cs 2 AgBiBr 6 through Trivalent Metal Alloying},

  author       = {Du, Ke‐zhao and Meng, Weiwei and Wang, Xiaoming and Yan, Yanfa and Mitzi, David B.},

  abstractNote = {Abstract The double perovskite family, A 2 M I M III X 6 , is a promising route to overcome the lead toxicity issue confronting the current photovoltaic (PV) standout, CH 3 NH 3 PbI 3 . Given the generally large indirect band gap within most known double perovskites, band‐gap engineering provides an important approach for targeting outstanding PV performance within this family. Using Cs 2 AgBiBr 6 as host, band‐gap engineering through alloying of In III /Sb III has been demonstrated in the current work. Cs 2 Ag(Bi 1− x M x )Br 6 (M=In, Sb) accommodates up to 75 % In III with increased band gap, and up to 37.5 % Sb III with reduced band gap; that is, enabling ca. 0.41 eV band gap modulation through introduction of the two metals, with smallest value of 1.86 eV for Cs 2 Ag(Bi 0.625 Sb 0.375 )Br 6 . Band structure calculations indicate that opposite band gap 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/ange.201703970},

  journal      = {Angewandte Chemie},

  number       = 28,

  volume       = 129,

  place        = {Germany},

  year         = {Mon Jun 12 00:00:00 EDT 2017},

  month        = {Mon Jun 12 00:00:00 EDT 2017}

}

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

Abstract

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