Issue 5, 2022

The electronic stability of tin-halide perovskite charged regions

Abstract

We report on the evolution of the electronic structure and partial oxidation state of tin and iodine in ASnI3, where A = CH3NH3 (MA), CH(NH2)2 (FA) and Cs, with an aim to develop stable, long-term, non-toxic halide-perovskite solar cells. Although charge cannot be directly removed from specific elements, we show a reduction in the charge of primarily SnI3 in a hypothetical [ASnI3]2+ unit cell, which was calculated due to the valence band edge being dominated by Sn 5s and I 5p anti-bonding states, accompanied by a reduction in the unit cell volume of [ASnI3]2+ compared to ASnI3. The band structure calculations show semiconducting behaviour in ASnI3 with metallic behaviour in [ASnI3]2+, and similar behaviour is also found for APbI3 and [APbI3]2+, where the Pb atoms exhibit partial charge compared to Sn. This study allows for the analysis of localised charged regions, directing the contribution of the electronic states to stability in perovskite solar absorbers, such as interface recombination and deep trap states.

Graphical abstract: The electronic stability of tin-halide perovskite charged regions

Supplementary files

Article information

Article type
Paper
Submitted
23 Dec 2021
Accepted
24 Jan 2022
First published
25 Jan 2022
This article is Open Access
Creative Commons BY license

Mater. Adv., 2022,3, 2524-2532

The electronic stability of tin-halide perovskite charged regions

C. Underwood, Z. Wang, G. Shao, J. D. Carey and S. R. P. Silva, Mater. Adv., 2022, 3, 2524 DOI: 10.1039/D1MA01232K

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