Zhu, An-Yu, Ding, Rui-Xue, Xu, Hao-Ting et al. (2 more authors) (2024) Cu–Zn Cation Disorder in Kesterite Cu2ZnSn(SxSe1–x)4 Solar Cells. ACS Energy Letters. pp. 497-503. ISSN 2380-8195
Abstract
Cu–Zn cation disorder plays a vital and controversial role in kesterite CuZnSn(S1–xSex)4 solar cells. We demonstrate using density functional theory and nonadiabatic molecular dynamics simulations that the Cu–Zn disorder across different planes (i.e., Cu–Sn and Cu–Zn planes) is significantly more detrimental to device performance than the case when disorder is confined only to the Cu–Zn planes. The main reason is that different plane disorder induces a significant elongation of Sn–S/Se bond lengths, leading to a downshift of the conduction band minimum, decreasing the band gap, and reducing the optical absorption. Moreover, Cu–Zn disorder across different planes accelerates nonradiative electron–hole recombination and decreases charge carrier lifetime due to the reduction of the band gap and enhanced electron-vibrational interaction. Our results provide a theoretical explanation for the influence of Cu–Zn disorder on material performance and offer valuable insight into the design of more efficient solar cells.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | This is an author-produced version of the published paper. Uploaded in accordance with the University’s Research Publications and Open Access policy. |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Depositing User: | Pure (York) |
Date Deposited: | 24 Jan 2024 10:40 |
Last Modified: | 16 Oct 2024 19:44 |
Published Version: | https://doi.org/10.1021/acsenergylett.3c02653 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1021/acsenergylett.3c02653 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:208185 |