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dc.contributor.authorHarb, Moussab
dc.date.accessioned2015-09-03T12:22:42Z
dc.date.available2015-09-03T12:22:42Z
dc.date.issued2015
dc.identifier.citationPredicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computations 2015 Phys. Chem. Chem. Phys.
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.pmid26351755
dc.identifier.doi10.1039/C5CP03924J
dc.identifier.urihttp://hdl.handle.net/10754/576459
dc.description.abstractUsing accurate first-principles quantum calculations based on DFT (including the perturbation theory DFPT) with the range-separated hybrid HSE06 exchange-correlation functional, we predict essential fundamental properties (such as bandgap, optical absorption coefficient, dielectric constant, charge carrier effective masses and exciton binding energy) of two stable monoclinic vanadium oxynitride (VON) semiconductor crystals for solar energy conversion applications. In addition to the predicted band gaps in the optimal range for making single-junction solar cells, both polymorphs exhibit relatively high absorption efficiencies in the visible range, high dielectric constants, high charge carrier mobilities and much lower exciton binding energies than the thermal energy at room temperature. Moreover, their optical absorption, dielectric and exciton dissociation properties are found to be better than those obtained for semiconductors frequently utilized in photovoltaic devices like Si, CdTe and GaAs. These novel results offer a great opportunity for this stoichiometric VON material to be properly synthesized and considered as a new good candidate for photovoltaic applications.
dc.language.isoen
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP03924J
dc.rightsArchived with thanks to Phys. Chem. Chem. Phys.
dc.titlePredicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computations
dc.typeArticle
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalPhys. Chem. Chem. Phys.
dc.eprint.versionPost-print
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personHarb, Moussab
refterms.dateFOA2016-08-26T00:00:00Z


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