Probing the thermoelectric and optical performance of half-Heusler PtZrX (X = Si, Ge) semiconductors: a first principles investigation
Bharti Gurunani, Dinesh C. Gupta
Abstract
The study uses DFT-based calculations via WIEN2k to examine PtZrX alloys (X = Si, Ge), assessing mechanical, electronic, thermal, optical, and thermoelectric properties. PtZrSi and PtZrGe show indirect bandgaps (1.43 eV, 1.32 eV) and thermodynamic stability, with potential in optoelectronics.
Topics & Concepts
SemiconductorThermoelectric effectMaterials scienceOptoelectronicsEngineering physicsPhysicsQuantum mechanicsHeusler alloys: electronic and magnetic propertiesAdvanced Thermoelectric Materials and DevicesIntermetallics and Advanced Alloy Properties