Projects per year
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.
Original language | English |
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Pages (from-to) | 23882-23889 |
Number of pages | 8 |
Journal | Journal of Physical Chemistry C |
Volume | 123 |
Issue number | 39 |
Early online date | 12 Sept 2019 |
DOIs | |
Publication status | Published - 3 Oct 2019 |
Bibliographical note
© 2019 American Chemical SocietyProjects
- 1 Finished
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High-throughput screening of polycrystalline solar absorbers (Ext.)
McKenna, K. P. (Principal investigator)
1/01/18 → 31/03/21
Project: Research project (funded) › Research
Datasets
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Passivating Grain Boundaries in Polycrystalline CdTe
McKenna, K. P. (Supervisor) & Tong, C. (Creator), University of York, 2019
DOI: 10.15124/be7b3fcb-b7d9-424e-9766-cbfc01430745
Dataset