An ab initio study on XRhP (X = Ti, Zr, Hf) half Heusler alloys for waste energy harvesting-based thermoelectric applications

The increasing demand for sustainable energy solutions has led to extensive research on thermoelectric materials that convert waste heat into electricity. Half-Heusler alloys are promising candidates due to their stability, electronic properties, and moderate thermal conductivity. To assess their thermoelectric potential, this study investigates the structural, electronic, mechanical, and thermoelectric properties of XRhP (X = Ti, Zr, Hf) alloys. Density Functional Theory (DFT) calculations usin