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Lafond, A., Rocquefelte, X., Paris, M., Guillot-Deudon, C. & Jouenne, V. (2011) Crystal Chemistry and Electronic Structure of the Photovoltaic Buffer Layer, (In1-xAlx)(2)S-3. Chem. Mat. 23 5168–5176. 
Added by: Laurent Cournède (2016-03-10 21:32:19)
Type de référence: Article
DOI: 10.1021/cm201830e
Numéro d'identification (ISBN etc.): 0897-4756
Clé BibTeX: Lafond2011
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Catégories: CESES, MIOPS
Mots-clés: Al-27 NMR, aluminosilicates, beta-in2s3, bond-valence parameters, crystal structure, Density functional theory, gradient, indium aluminum sulfide, photovoltaics, solar-cells, solid-state NMR, sulfide, X-ray diffraction, x-ray-diffraction
Créateurs: Guillot-Deudon, Jouenne, Lafond, Paris, Rocquefelte
Collection: Chem. Mat.
Consultations : 2/800
Indice de consultation : 5%
Indice de popularité : 1.25%
Résumé     
We have investigated the effects of the aluminum substitution in In2S3 using an approach that combines X-ray diffraction, nuclear magnetic resonance (NMR) experiments, and density functional theory (DFT) calculations. For the very first time, an understanding of the evolution of the local structure in this family with Al-content is reached based on the synergy of these three techniques. In particular, the comparison of the measured and simulated (AlNMR)-Al-27 quadrupolar constants allows an unambiguous attribution of the Al-sites in the investigated (In1-xAlx)(2)S-3 compounds (0 {<}= x {<}= 0.185). It shows that for high Al-contents a new tetrahedral site (Td(4a)) is occupied, leading to a tetragonal to cubic modification. The present paper provides a definite explanation of the band gap reduction upon the aluminum substitution in In2S3, which is directly related to the occupation of the Td(4a) site. The present results could help to improve the performances of solar cells using In2S3-based compounds as alternative buffer layers.
Added by: Laurent Cournède  
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