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Stoliaroff, A., Jobic, S. & Latouche, C. (2020) An Ab initio Perspective on the Key Defects of CsCu5Se3, a Possible Material for Optoelectronic Applications. The Journal of Physical Chemistry C, 124 4363–4368. 
Added by: Richard Baschera (2020-03-19 09:08:04)   Last edited by: Richard Baschera (2020-03-19 09:09:21)
Type de référence: Article
DOI: 10.1021/acs.jpcc.9b10764
Clé BibTeX: Stoliaroff2020
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Catégories: MIOPS
Créateurs: Jobic, Latouche, Stoliaroff
Collection: The Journal of Physical Chemistry C
Consultations : 3/415
Indice de consultation : 3%
Indice de popularité : 0.75%
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We report herein a study of the native point defects of a newly synthesized chalcogenide material, CsCu5Se3, using an ab initio approach (DFT + U, hybrid functional) to assess the electronic properties of the material through the supercell approach. The complex stability domain of this compound is investigated, and defect formation enthalpies are calculated with respect to the synthesis conditions. It shows that the layered structure of this compound is very prone to cationic vacancies, leading to a very pronounced p-type behavior. Depending on the conditions, VCs or VCu defects are the majority defects in the material and both play the role of acceptors. Chalcogen vacancies VSe are always much less concentrated than cationic vacancies, despite being sometime quite low in enthalpy. The calculated interstitial defects are negligible. Defect concentrations with respect to crystal growth temperature were also simulated and rise up to a concentration of ≃1021 cm–3 for the majority defect above 500 K.
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