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

Handle URI:
http://hdl.handle.net/10754/623257
Title:
Ab initio Assessment of Bi1-xRExCuOS (RE=La, Gd, Y, Lu) Solid Solution as Semiconductor for Photochemical Water Splitting
Authors:
Lardhi, Sheikha F. ( 0000-0001-9061-8397 ) ; Curutchet, Antton; Cavallo, Luigi ( 0000-0002-1398-338X ) ; Harb, Moussab ( 0000-0001-5540-9792 ) ; Le Bahers, Tangui
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.
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division
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.
Publisher:
Royal Society of Chemistry (RSC)
Journal:
Phys. Chem. Chem. Phys.
Issue Date:
12-Apr-2017
DOI:
10.1039/c7cp01684k
Type:
Article
ISSN:
1463-9076; 1463-9084
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.
Additional Links:
http://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C7CP01684K#!divAbstract
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorLardhi, Sheikha F.en
dc.contributor.authorCurutchet, Anttonen
dc.contributor.authorCavallo, Luigien
dc.contributor.authorHarb, Moussaben
dc.contributor.authorLe Bahers, Tanguien
dc.date.accessioned2017-04-20T08:08:15Z-
dc.date.available2017-04-20T08:08:15Z-
dc.date.issued2017-04-12en
dc.identifier.citationLardhi 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.en
dc.identifier.issn1463-9076en
dc.identifier.issn1463-9084en
dc.identifier.doi10.1039/c7cp01684ken
dc.identifier.urihttp://hdl.handle.net/10754/623257-
dc.description.abstractThe 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.en
dc.description.sponsorshipAC 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.en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C7CP01684K#!divAbstracten
dc.rightsArchived with thanks to Phys. Chem. Chem. Phys.en
dc.titleAb initio Assessment of Bi1-xRExCuOS (RE=La, Gd, Y, Lu) Solid Solution as Semiconductor for Photochemical Water Splittingen
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalPhys. Chem. Chem. Phys.en
dc.eprint.versionPost-printen
dc.contributor.institutionUniv Lyon, ENS de Lyon, CNRS, Université Claude Bernard Lyon 1, Laboratoire de Chimie UMR 5182, F-­69342, Lyon, Franceen
kaust.authorLardhi, Sheikha F.en
kaust.authorCavallo, Luigien
kaust.authorHarb, Moussaben
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