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http://hdl.handle.net/1942/36640
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DC Field | Value | Language |
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dc.contributor.author | Ratz, Thomas | - |
dc.contributor.author | Ngoc Duy Nguyen | - |
dc.contributor.author | BRAMMERTZ, Guy | - |
dc.contributor.author | VERMANG, Bart | - |
dc.contributor.author | Raty, Jean-Yves | - |
dc.date.accessioned | 2022-02-14T11:37:14Z | - |
dc.date.available | 2022-02-14T11:37:14Z | - |
dc.date.issued | 2022 | - |
dc.date.submitted | 2022-02-10T23:05:51Z | - |
dc.identifier.citation | Journal of Materials Chemistry A, 10 (8) , p. 4355-4365 | - |
dc.identifier.uri | http://hdl.handle.net/1942/36640 | - |
dc.description.abstract | To reduce the prominent V-OC-deficit that limits kesterite-based solar cell efficiencies, Ge has been proposed over the recent years with encouraging results as the reduction of the non-radiative recombination rate is considered as an approach to improve the well-known Sn-kesterite world record efficiency. To gain further insight into this mechanism, we investigate the physical behaviour of intrinsic point defects upon both Ge doping and alloying of Cu2ZnSnS4 kesterite. Using a first-principles approach, we confirm the p-type conductivity of both Cu2ZnSnS4 and Cu2ZnGeS4, attributed to the low formation energies of the V-Cu and Cu-Zn acceptor defects within the whole stable phase diagram range. By doping of the Sn-kesterite matrix, we report the lowest formation energy for the substitutional defect Ge-Sn. We also confirm the detrimental role of the substitutional defects X-Zn (X = Sn, Ge) acting as recombination centres within the Sn-based, the Ge-doped and the Ge-based kesterite. Upon Ge incorporation, we highlight, along with the increase of the X-Zn (X = Sn, Ge) neutral defect formation energy, the reduction of the lattice distortion resulting in the reduction of the carrier capture cross section. Both of these elements lead to a decrease of the non-radiative recombination rate within the bulk material following Sn substitution by Ge. | - |
dc.description.sponsorship | Computational resources have been provided by the Consortium des Equipements de Calcul Intensif (C ´ ECI), funded by the ´ Fonds de la Recherche Scientique de Belgique (F. R. S.-FNRS) under Grant No. 2.5020.11 and by the Walloon Region. J. Y. R. thanks the F. R. S.-FNRS for the ABIGLO grant J.0154.21. N. D. N. acknowledges the nancial support by the F. R. S.-FNRS of Belgium (project J.0124.19). We would also like to acknowledge Robert B. Wexler and the research group of Prof. Emily Carter for the fruitful discussions shared concerning Ge-related defects in kesterite materials. | - |
dc.language.iso | en | - |
dc.publisher | ROYAL SOC CHEMISTRY | - |
dc.rights | The Royal Society of Chemistry 2022 Open access | - |
dc.title | Relevance of Ge incorporation to control the physical behaviour of point defects in kesterite | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 4365 | - |
dc.identifier.issue | 8 | - |
dc.identifier.spage | 4355 | - |
dc.identifier.volume | 10 | - |
local.format.pages | 11 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.notes | Ratz, T (corresponding author), Univ Liege, CESAM Q Mat Solid State Phys Interfaces & Nanostr, Allee Six Aout 19, B-4000 Liege, Belgium.; Ratz, T (corresponding author), Hasselt Univ, Inst Mat Res IMO, Agoralaan Gebouw H, B-3590 Diepenbeek, Belgium. | - |
local.publisher.place | THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.identifier.doi | 10.1039/d1ta09620f | - |
dc.identifier.isi | WOS:000750432100001 | - |
local.provider.type | wosris | - |
local.description.affiliation | [Ratz, Thomas; Ngoc Duy Nguyen; Raty, Jean-Yves] Univ Liege, CESAM Q Mat Solid State Phys Interfaces & Nanostr, Allee Six Aout 19, B-4000 Liege, Belgium. | - |
local.description.affiliation | [Ratz, Thomas; Vermang, Bart] Hasselt Univ, Inst Mat Res IMO, Agoralaan Gebouw H, B-3590 Diepenbeek, Belgium. | - |
local.description.affiliation | [Brammertz, Guy; Vermang, Bart] IMEC, Partner Solliance, Div IMOMEC, Wetenschapspk 1, B-3590 Diepenbeek, Belgium. | - |
local.description.affiliation | [Vermang, Bart] Energyville, Thor Pk 8320, B-3600 Genk, Belgium. | - |
local.uhasselt.international | no | - |
item.fullcitation | Ratz, Thomas; Ngoc Duy Nguyen; BRAMMERTZ, Guy; VERMANG, Bart & Raty, Jean-Yves (2022) Relevance of Ge incorporation to control the physical behaviour of point defects in kesterite. In: Journal of Materials Chemistry A, 10 (8) , p. 4355-4365. | - |
item.fulltext | With Fulltext | - |
item.accessRights | Open Access | - |
item.contributor | Ratz, Thomas | - |
item.contributor | Ngoc Duy Nguyen | - |
item.contributor | BRAMMERTZ, Guy | - |
item.contributor | VERMANG, Bart | - |
item.contributor | Raty, Jean-Yves | - |
item.validation | ecoom 2023 | - |
crisitem.journal.issn | 2050-7488 | - |
crisitem.journal.eissn | 2050-7496 | - |
Appears in Collections: | Research publications |
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File | Description | Size | Format | |
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Relevance of Ge incorporation to control the physical behaviour of point defects in kesterite.pdf | Published version | 1.61 MB | Adobe PDF | View/Open |
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