Tong, Chuanjia and McKenna, Keith P. orcid.org/0000-0003-0975-3626 (2019) Passivating Grain Boundaries in Polycrystalline CdTe. Journal of Physical Chemistry C. pp. 23882-23889. ISSN 1932-7455
Abstract
Using first-principles density functional calculations, we investigate the structure and properties of three different grain boundaries (GBs) in the solar absorber material CdTe. Among the low ∑ value symmetric tilt GBs ∑3 (111), ∑3 (112), and ∑5 (310), we confirm that the ∑3 (111) is the most stable one but is relatively benign for carrier transport as it does not introduce any new states into the gap. The ∑3 (112) and ∑5 (310) GBs, however, are detrimental due to gap states induced by Te–Te and Cd–Cd dangling bonds. We systematically investigate the segregation of O, Se, Cl, Na, and Cu to the GBs and associated electronic properties. Our results show that co-doping with Cl and Na is predicted to be a viable approach passivating all gap states induced by dangling bonds in CdTe.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2019 American Chemical Society |
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 |
Depositing User: | Pure (York) |
Date Deposited: | 15 Oct 2019 14:10 |
Last Modified: | 10 Nov 2024 01:23 |
Published Version: | https://doi.org/10.1021/acs.jpcc.9b08373 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1021/acs.jpcc.9b08373 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:152174 |