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Issue 19, 2017
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Ab initio assessment of Bi1−xRExCuOS (RE = La, Gd, Y, Lu) solid solutions as a semiconductor for photochemical water splitting

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Abstract

The investigation of the BiCuOCh (Ch = S, Se and Te) semiconductor family for thermoelectric or photovoltaic materials is a topic of increasing research interest. These materials can also be considered for photochemical water splitting if one representative having a bandgap, Eg, at around 2 eV can be developed. With this aim, we simulated the solid solutions Bi1−xRExCuOS (RE = Y, La, Gd and Lu) from pure BiCuOS (Eg ∼ 1.1 eV) to pure RECuOS compositions (Eg ∼ 2.9 eV) by DFT calculations based on the HSE06 range-separated hybrid functional with the inclusion of spin–orbit coupling. Starting from the thermodynamic stability of the solid solution, several properties were computed for each system including bandgaps, dielectric constants, effective masses and exciton binding energies. We discussed the variation of these properties based on the relative organization of Bi and RE atoms in their common sublattice to offer a physical understanding of the influence of the RE doping of BiCuOS. Some compositions were found to give appropriate properties for water splitting applications. Furthermore, we found that at low RE fractions the transport properties of BiCuOS are improved that can find applications beyond water splitting.

Graphical abstract: Ab initio assessment of Bi1−xRExCuOS (RE = La, Gd, Y, Lu) solid solutions as a semiconductor for photochemical water splitting

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Publication details

The article was received on 16 Mar 2017, accepted on 11 Apr 2017 and first published on 12 Apr 2017


Article type: Paper
DOI: 10.1039/C7CP01684K
Citation: Phys. Chem. Chem. Phys., 2017,19, 12321-12330
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    Ab initio assessment of Bi1−xRExCuOS (RE = La, Gd, Y, Lu) solid solutions as a semiconductor for photochemical water splitting

    S. Lardhi, A. Curutchet, L. Cavallo, M. Harb and T. Le Bahers, Phys. Chem. Chem. Phys., 2017, 19, 12321
    DOI: 10.1039/C7CP01684K

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