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 : PCCP
Eduardo SchiavoMichele Pavone

Abstract

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.

References

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Oct 21, 2016·Physical Chemistry Chemical Physics : PCCP·Leonardo TriggianiMichele Pavone

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Citations

Apr 16, 2019·Frontiers in Chemistry·Ana B Muñoz-GarcíaMichele Pavone
Oct 1, 2021·Chemical Society Reviews·Ana Belén Muñoz-GarcíaMarina Freitag

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Methods Mentioned

BETA
X-ray

Software Mentioned

Vienna Ab initio Simulation Package ( VASP
VASP

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