First-principles investigation of structural, mechanical, electronic, and thermal properties of half-Heusler ZrPtSn

Abstract This study explores the structural, mechanical, electronic, lattice dynamical, and thermal properties of the half-Heusler ZrPtSn using first-principles density functional theory. The goal is to assess its suitability for electronic and thermoelectric applications. Structural optimization confirmed stability under ambient conditions. Mechanical properties, including bulk, shear, and Young’s moduli, were evaluated for stiffness and ductility. Electronic structure analysis determined its semiconducting nature, with band gaps of 1.10 eV (without SOC) and 0.95 eV (with SOC). Phonon dispersion was analyzed to assess dynamical stability. ZrPtSn was dynamically stable, with no imaginary phonon modes. Its band gap suggests potential for optoelectronic applications. These findings provide a comprehensive understanding of ZrPtSn’s properties, supporting its potential use in electronic and thermoelectric devices and paving the way for further experimental and theoretical studies. Graphical abstract