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• W3005215361 startingPage "4363" @default.
• W3005215361 abstract "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." @default.
• W3005215361 created "2020-02-14" @default.
• W3005215361 creator A5004783676 @default.
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• W3005215361 date "2020-02-04" @default.
• W3005215361 modified "2023-10-12" @default.
• W3005215361 title "An Ab Initio Perspective on the Key Defects of CsCu5Se3, a Possible Material for Optoelectronic Applications" @default.
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• W3005215361 doi "https://doi.org/10.1021/acs.jpcc.9b10764" @default.
• W3005215361 hasPublicationYear "2020" @default.
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