Tong, Chuan-Jia, Edwards, Holly J, Hobson, Theodore D C et al. (4 more authors) (2020) Density Functional Theory and Experimental Determination of Band Gaps and Lattice Parameters in Kesterite Cu2ZnSn(SxSe1-x)4. JOURNAL OF PHYSICAL CHEMISTRY LETTERS. pp. 10463-10468. ISSN 1948-7185
Abstract
The structures and band gaps of copper-zinc-tin selenosulfides (CZTSSe) are investigated for a range of anion compositions through experimental analysis and complementary first-principles simulations. The band gap was found to be extremely sensitive to the Sn-anion bond length, with an almost linear correlation with the average Sn-anion bond length in the mixed anion phase Cu2ZnSn(S x Se1-x)4. Therefore, an accurate prediction of band gaps using first-principles methods requires the accurate reproduction of the experimental bond lengths. This is challenging for many widely used approaches that are suitable for large supercells. The HSE06 functional was found to predict the structure and band gap in good agreement with the experiment but is computationally expensive for large supercells. It was shown that a geometry optimization with the MS2 meta-GGA functional followed by a single point calculation of electronic properties using HSE06 is a reasonable compromise for modeling larger supercells that are often unavoidable in the study of point and extended defects.
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 publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details. |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Funding Information: | Funder Grant number EPSRC EP/P023843/1 EPSRC EP/P006051/1 EPSRC EP/K003151/1 |
Depositing User: | Pure (York) |
Date Deposited: | 18 Dec 2020 15:00 |
Last Modified: | 07 Nov 2024 01:39 |
Published Version: | https://doi.org/10.1021/acs.jpclett.0c03205 |
Status: | Published online |
Refereed: | Yes |
Identification Number: | 10.1021/acs.jpclett.0c03205 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:169256 |
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