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:
Physical Sciences and Engineering (PSE) Division
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
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

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.departmentPhysical Sciences and Engineering (PSE) Divisionen
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
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.