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Passivating Grain Boundaries in Polycrystalline CdTe

[Image: see text] 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)...

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Autores principales: Tong, Chuan-Jia, McKenna, Keith P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7011774/
https://www.ncbi.nlm.nih.gov/pubmed/32064017
http://dx.doi.org/10.1021/acs.jpcc.9b08373
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author Tong, Chuan-Jia
McKenna, Keith P.
author_facet Tong, Chuan-Jia
McKenna, Keith P.
author_sort Tong, Chuan-Jia
collection PubMed
description [Image: see text] 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.
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spelling pubmed-70117742020-02-12 Passivating Grain Boundaries in Polycrystalline CdTe Tong, Chuan-Jia McKenna, Keith P. J Phys Chem C Nanomater Interfaces [Image: see text] 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. American Chemical Society 2019-09-12 2019-10-03 /pmc/articles/PMC7011774/ /pubmed/32064017 http://dx.doi.org/10.1021/acs.jpcc.9b08373 Text en Copyright © 2019 American Chemical Society This is an open access article published under a Creative Commons Attribution (CC-BY) License (http://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html) , which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
spellingShingle Tong, Chuan-Jia
McKenna, Keith P.
Passivating Grain Boundaries in Polycrystalline CdTe
title Passivating Grain Boundaries in Polycrystalline CdTe
title_full Passivating Grain Boundaries in Polycrystalline CdTe
title_fullStr Passivating Grain Boundaries in Polycrystalline CdTe
title_full_unstemmed Passivating Grain Boundaries in Polycrystalline CdTe
title_short Passivating Grain Boundaries in Polycrystalline CdTe
title_sort passivating grain boundaries in polycrystalline cdte
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7011774/
https://www.ncbi.nlm.nih.gov/pubmed/32064017
http://dx.doi.org/10.1021/acs.jpcc.9b08373
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