Half-Heusler compounds with a 1 eV (1.7 eV) direct band gap, lattice-matched to GaAs (Si), for solar cell application: A first-principles study

Handle URI:
http://hdl.handle.net/10754/621395
Title:
Half-Heusler compounds with a 1 eV (1.7 eV) direct band gap, lattice-matched to GaAs (Si), for solar cell application: A first-principles study
Authors:
Belmiloud, N.; Boutaiba, F.; Belabbes, Abderrezak; Ferhat, M.; Bechstedt, F.
Abstract:
A systematic theoretical study of the structural and electronic properties of new half-Heusler compounds is performed to find the appropriate target key physical parameters for photovoltaic application. As a result, five ternary half-Heusler compounds ScAgC, YCuC, CaZnC, NaAgO, and LiCuS are studied by density functional theory for potential applications in multi-junction solar cells. The calculated formation enthalpies indicate that these materials are thermodynamically stable. Using state-of-the-art modified Becke-Johnson exchange potential approximation, we find a direct band gap close to 1eV (∼1.88eV) for ScAgC, YCuC, CaZnC, NaAgO (LiCuS) being quasi-lattice matched to GaAs (Si). In addition, the band offsets between half-Heusler compounds and GaAs (Si) and their consequences for heterostructures are derived using the modified Tersoff method for the branch-point energy. Furthermore, the elastic constants and phonon dispersion curves are calculated. They indicate the respective mechanical and dynamical stability of these half-Heusler compounds. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
KAUST Department:
King Abdullah University of Science & Technology (KAUST); Thuwal 23955-6900 Saudi Arabia
Citation:
Belmiloud N, Boutaiba F, Belabbes A, Ferhat M, Bechstedt F (2016) Half-Heusler compounds with a 1 eV (1.7 eV) direct band gap, lattice-matched to GaAs (Si), for solar cell application: A first-principles study. physica status solidi (b) 253: 889–894. Available: http://dx.doi.org/10.1002/pssb.201552674.
Publisher:
Wiley-Blackwell
Journal:
physica status solidi (b)
Issue Date:
10-Jan-2016
DOI:
10.1002/pssb.201552674
Type:
Article
ISSN:
0370-1972
Additional Links:
http://onlinelibrary.wiley.com/doi/10.1002/pssb.201552674/full
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Articles

Full metadata record

DC FieldValue Language
dc.contributor.authorBelmiloud, N.en
dc.contributor.authorBoutaiba, F.en
dc.contributor.authorBelabbes, Abderrezaken
dc.contributor.authorFerhat, M.en
dc.contributor.authorBechstedt, F.en
dc.date.accessioned2016-11-03T08:28:19Z-
dc.date.available2016-11-03T08:28:19Z-
dc.date.issued2016-01-10en
dc.identifier.citationBelmiloud N, Boutaiba F, Belabbes A, Ferhat M, Bechstedt F (2016) Half-Heusler compounds with a 1 eV (1.7 eV) direct band gap, lattice-matched to GaAs (Si), for solar cell application: A first-principles study. physica status solidi (b) 253: 889–894. Available: http://dx.doi.org/10.1002/pssb.201552674.en
dc.identifier.issn0370-1972en
dc.identifier.doi10.1002/pssb.201552674en
dc.identifier.urihttp://hdl.handle.net/10754/621395-
dc.description.abstractA systematic theoretical study of the structural and electronic properties of new half-Heusler compounds is performed to find the appropriate target key physical parameters for photovoltaic application. As a result, five ternary half-Heusler compounds ScAgC, YCuC, CaZnC, NaAgO, and LiCuS are studied by density functional theory for potential applications in multi-junction solar cells. The calculated formation enthalpies indicate that these materials are thermodynamically stable. Using state-of-the-art modified Becke-Johnson exchange potential approximation, we find a direct band gap close to 1eV (∼1.88eV) for ScAgC, YCuC, CaZnC, NaAgO (LiCuS) being quasi-lattice matched to GaAs (Si). In addition, the band offsets between half-Heusler compounds and GaAs (Si) and their consequences for heterostructures are derived using the modified Tersoff method for the branch-point energy. Furthermore, the elastic constants and phonon dispersion curves are calculated. They indicate the respective mechanical and dynamical stability of these half-Heusler compounds. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.en
dc.publisherWiley-Blackwellen
dc.relation.urlhttp://onlinelibrary.wiley.com/doi/10.1002/pssb.201552674/fullen
dc.subjectBand offsetsen
dc.subjectBand-gap energyen
dc.subjectDensity functional perturbation theory (DFPT)en
dc.subjectFirst principles calculationsen
dc.subjectHalf-Heusler compoundsen
dc.subjectSolaren
dc.titleHalf-Heusler compounds with a 1 eV (1.7 eV) direct band gap, lattice-matched to GaAs (Si), for solar cell application: A first-principles studyen
dc.typeArticleen
dc.contributor.departmentKing Abdullah University of Science & Technology (KAUST); Thuwal 23955-6900 Saudi Arabiaen
dc.identifier.journalphysica status solidi (b)en
dc.contributor.institutionDépartement de Génie Physique, Laboratoire de Physique des Matériaux et Fluides (LPMF), Université des Sciences et de la Technologie d'Oran, USTO; Oran Algeriaen
dc.contributor.institutionInstitut für Festkörpertheorie & -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1; 07743 Jena Germanyen
kaust.authorBelabbes, Abderrezaken
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