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

Type
Article

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

KAUST Department
Physical Science and Engineering (PSE) Division

Online Publication Date
2016-01-08

Print Publication Date
2016-05

Date
2016-01-08

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.

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

Journal
physica status solidi (b)

DOI
10.1002/pssb.201552674

Additional Links
http://onlinelibrary.wiley.com/doi/10.1002/pssb.201552674/full

Permanent link to this record