ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Exploring the stability and electronic properties of half-heusler casisr and casiba for optoelectronic applications

M. Agouri, A. Abbassi, S. Taj, B. Manaut, A. Dutta, Hanan A. Althobaiti, and M. S. Al-Buriahi

Laboratory of Research in Physics and Engineering Sciences, Sultan Moulay Slimane University, Beni Mellal, Morocco

E-mail: dutta_d@aol.com

Received: 19 April 2025  Accepted: 5 June 2025

Abstract:

This study presents a detailed first-principles investigation of the structural, elastic, electronic, and optical properties of the half-Heusler (HH) compounds CaSiSr and CaSiBa, using density functional theory (DFT) within the full-potential linearized augmented plane-wave (FP-LAPW) method, as implemented in WIEN2K. The structural and elastic properties are meticulously evaluated using the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA), yielding results in strong agreement with established literature benchmarks. The calculated elastic constants satisfy the mechanical stability criteria, confirming the structural robustness of these materials while indicating a predominantly ductile nature. Electronic structure calculations, refined through the Tran–Blaha modified Becke–Johnson (TB-mBJ) exchange potential, reveal semiconducting behavior, with indirect bandgaps of approximately 1.1 eV for CaSiSr and 0.96 eV for CaSiBa. Optical properties are characterized by pronounced ultraviolet absorption, highlighting the suitability of these materials for high-performance optoelectronic applications.

Keywords: Half-Heuslers; Tran–Blaha modified Becke–Johnson (TB-mBJ); Bandgap; Optoelectronics

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-025-04184-4

Chemical Papers 79 (9) 6215–6226 (2025)