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Pean, E. V., Barreau, N., Vidal, J., Latouche, C. & Jobic, S. (2017) Theoretical investigation of CdIn2S4: A possible substitute for CdS in CuIn1-xGaxSe2-based photovoltaic devices. Physical Review Materials, 1 064605. 
Added by: Richard Baschera (2018-02-08 08:55:28)   Last edited by: Richard Baschera (2018-02-08 08:57:08)
Type de référence: Article
DOI: 10.1103/PhysRevMaterials.1.064605
Clé BibTeX: Pean2017a
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Créateurs: Barreau, Jobic, Latouche, Pean, Vidal
Collection: Physical Review Materials
Consultations : 8/325
Indice de consultation : 1%
Indice de popularité : 0.25%
Herein we report a theoretical investigation based on density-functional theory (DFT) calculations devoted to the nature of charge carriers in CdIn2S4. Our simulations led to unambiguous results concerning the origin of n-type semiconductivity and its magnitude in this material. Namely, the calculated defect formation energies demonstrate that the cadmium substoichiometry is more favorable than the indium one to account for n-type conductivity. Moreover, the anionic vacancies would not be the driving force of the occurring processes but a sulfur-poor atmosphere has to be privileged compared to a sulfur-rich one to favor the formation of CdIn2S4 with understoichiometry in Cd(II) and thus achieve a higher concentration of free electrons at room temperature.
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