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

Savory, CN; Walsh, A; Scanlon, DO; (2016) Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells? ACS Energy Letters , 1 (5) pp. 949-955. 10.1021/acsenergylett.6b00471. Green open access

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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.

Type: Article
Title: Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells?
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acsenergylett.6b00471
Publisher version: http://doi.org/10.1021/acsenergylett.6b00471
Language: English
Additional information: Copyright © 2017 American Chemical Society. All rights reserved. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1536068
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