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

N. Belmiloud, F. Boutaiba, Abderrezak Belabbes, M. Ferhat, F. Bechstedt

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)889-894
Number of pages6
Journalphysica status solidi (b)
Volume253
Issue number5
DOIs
StatePublished - Jan 8 2016

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