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Schiavo, E., Latouche, C., Barone, V., Crescenzi, O., Munoz-Garcia, A. B. & Pavone, M. (2018) An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features. Physical Chemistry Chemical Physics, 20 14082–14089. 
Added by: Richard Baschera (2018-07-17 08:58:09)   Last edited by: Richard Baschera (2018-07-24 12:46:42)
Type de référence: Article
DOI: 10.1039/c8cp00848e
Numéro d'identification (ISBN etc.): 1463-9076
Clé BibTeX: Schiavo2018
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Créateurs: Barone, Crescenzi, Latouche, Munoz-Garcia, Pavone, Schiavo
Collection: Physical Chemistry Chemical Physics
Consultations : 2/237
Indice de consultation : 1%
Indice de popularité : 0.25%
CuMO2 delafossites (M = Al, Ga, and Cr) are p-type semiconductor oxides that have been recently proposed as the electrode in p-type dye-sensitized solar cells (p-DSSC) which is an alternative to the standard, low-performing nickel oxide. To assess this potential application of delafossites, we report here a DFT-based investigation of the structural and electronic properties of CuAlO2, CuGaO2 and CuCrO2. In particular, we address the role of Mg doping to obtain the p-type semiconducting character: the substitution of an M3+ cation with Mg2+ is easier with Ga than with Al and Cr, and, in all cases, the hole introduced by Mg2+ leads to the formation of Cu2+ species. Moreover, we address surface electronic features in order to characterize the most exposed delafossite surface termination and, more importantly, to predict the valence band maximum energy value, which determines the p-DSSC open circuit potential. From analysis of all our results, CuGaO2 emerges as the most promising system that can boost the development of new photocathodes for p-DSSCs.
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