Theoretical Insights into Off-Stoichiometric Zr(x)Ti(1-x)IrSb Half-Heusler Alloys: A First Principle Calculations.

Abstract

This study presents a theoretical investigation into the phase stability, electronic, and optical properties of off-stoichiometric Zr_{x}Ti_{1-x}IrSb (x = 0, 0.0625, 0.1875, 0.25, 0.50, 0.75, 1) compounds. Using first-principles calculations, we explore how varying Zr and Ti concentrations can tune the electronic and optical properties of these half-Heusler alloys. The Structural, optical, and electronic properties were meticulously analyzed with both the GGA-PBE and Meta-GGA-SCAN approximations, as implemented in the Vienna Ab initio Simulation Package (VASP). The dynamical stability of these compounds was assessed using the Phonopy package. Our findings reveal that these alloys exhibit semiconductor behavior with tunable band gaps, and their optical properties show significant variation across different compositions, particularly in the visible light range. The compounds also demonstrate robust dynamical stability, indicating their potential for practical applications in electronic and optoelectronic devices. These results underscore the versatility of Zr_{x}Ti_{1-x}IrSb alloys and highlight their promise for next-generation technology.