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Title: | Relevance of Ge incorporation to control the physical behaviour of point defects in kesterite | Authors: | Ratz, Thomas Ngoc Duy Nguyen BRAMMERTZ, Guy VERMANG, Bart Raty, Jean-Yves |
Issue Date: | 2022 | Publisher: | ROYAL SOC CHEMISTRY | Source: | Journal of Materials Chemistry A, 10 (8) , p. 4355-4365 | 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. | 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. | Document URI: | http://hdl.handle.net/1942/36640 | ISSN: | 2050-7488 | e-ISSN: | 2050-7496 | DOI: | 10.1039/d1ta09620f | ISI #: | WOS:000750432100001 | Rights: | The Royal Society of Chemistry 2022 Open access | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2023 |
Appears in Collections: | Research publications |
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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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