Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells?

Christopher N. Savory, Aron Walsh, David O. Scanlon

Research output: Contribution to journalArticle

139 Citations (Scopus)

Abstract

The methylammonium lead halides have become champion photoactive semiconductors for solar cell applications; however, issues still remain with respect to chemical instability and potential toxicity. Recently, the Cs2AgBiX6 (X = Cl, Br) double perovskite family has been synthesized and investigated as stable nontoxic replacements. We probe the chemical bonding, physical properties, and cation anti-site disorder of Cs2AgBiX6 and related compounds from first-principles. We demonstrate that the combination of Ag(I) and Bi(III) leads to the wide indirect band gaps with large carrier effective masses owing to a mismatch in angular momentum of the frontier atomic orbitals. The spectroscopically limited photovoltaic conversion efficiency is less than 10% for X = Cl or Br. This limitation can be overcome by replacing Ag with In or Tl; however, the resulting compounds are predicted to be unstable thermodynamically. The search for nontoxic bismuth perovskites must expand beyond the Cs2AgBiX6 motif.

Original languageEnglish
Pages (from-to)949-955
Number of pages7
JournalACS Energy Letters
Volume1
Issue number5
DOIs
Publication statusPublished - 2016 Nov 11

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Solar cells
Bismuth
Angular momentum
Perovskite
Conversion efficiency
Toxicity
Cations
Energy gap
Physical properties
Lead
Positive ions
Semiconductor materials
perovskite
methylamine

All Science Journal Classification (ASJC) codes

  • Chemistry (miscellaneous)
  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Energy Engineering and Power Technology
  • Materials Chemistry

Cite this

Savory, Christopher N. ; Walsh, Aron ; Scanlon, David O. / Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells?. In: ACS Energy Letters. 2016 ; Vol. 1, No. 5. pp. 949-955.
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Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells? / Savory, Christopher N.; Walsh, Aron; Scanlon, David O.

In: ACS Energy Letters, Vol. 1, No. 5, 11.11.2016, p. 949-955.

Research output: Contribution to journalArticle

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