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    Ab initio Assessment of Bi1-xRExCuOS (RE=La, Gd, Y, Lu) Solid Solution as Semiconductor for Photochemical Water Splitting

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    Type
    Article
    Authors
    Lardhi, Sheikha F. cc
    Curutchet, Antton
    Cavallo, Luigi cc
    Harb, Moussab cc
    Le Bahers, Tangui
    KAUST Department
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2017
    Permanent link to this record
    http://hdl.handle.net/10754/623257
    
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    Abstract
    The investigation of BiCuOCh (Ch = S, Se and Te) semiconductors family for thermoelectric or photovoltaic materials is an increasing topic of research. These materials can also be considered for photochemical water splitting if one representative having a bandgap, Eg, around 2 eV can be developed. With this aim, we simulated the solid solution 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 inclusion of spin-orbit coupling. Starting from the thermodynamic stability of the solid solution, a large variety of properties were computed for each system including bandgap, 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 application. Furthermore, we found that at low RE fractions the transport properties of BiCuOS are improved that can find applications beyond water splitting.
    Citation
    Lardhi S, Curutchet A, Cavallo L, Harb M, Le Bahers T (2017) Ab initio Assessment of Bi1-xRExCuOS (RE=La, Gd, Y, Lu) Solid Solution as Semiconductor for Photochemical Water Splitting. Phys Chem Chem Phys. Available: http://dx.doi.org/10.1039/c7cp01684k.
    Sponsors
    AC and TLB acknowledge the PSMN and IDRIS computation centers for providing calculation resources. LC acknowledges the Supercomputing Laboratory at KAUST for providing calculation resources. LC acknowledges the King Abdullah University of Science and Technology (KAUST) for support to this research.
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    Physical Chemistry Chemical Physics
    DOI
    10.1039/c7cp01684k
    Additional Links
    http://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C7CP01684K#!divAbstract
    ae974a485f413a2113503eed53cd6c53
    10.1039/c7cp01684k
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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