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.
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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 |
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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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