First-principles calculations to Investigate structural, Electronic, Optoelectronic, and Thermoelectric properties of HfRhP half-Heusler compound

The significant waste heat released from daily fossil fuel combustion contributes to global warming, which thereby necessitates direct waste heat-to-electricity conversion. This work presents a comprehensive first-principles investigation of the electronic, optoelectronic, and thermoelectric properties of the HfRhP half-Heusler compound for efficient energy harvesting. The investigation employed Density Functional Theory within the Generalized Gradient Approximation using the Perdew–Burke–Ernzerhof exchange–correlation functional. The calculations confirm the γ phase of HfRhP as the most energetically stable, with an equilibrium lattice parameter of 5 . 93 Å and a direct band gap of 0 . 89 eV . From the elastic constants and moduli, HfRhP is found to be ductile and highly resistant to linear compression. HfRhP is mechanically and thermodynamically stable. Seebeck coefficient of HfRhP is 531 . 6 μ V/K and figure of merit ( Z T ) is 0.78. HfRhP has a high absorption coefficient and strong interband transition. These results reveal that HfRhP is high performance thermoelectric and optoelectronic candidate. • Optimization of structural phases of HfRhP. • Electronic properties of most stable structural phase of cubic HfRhP. • Optoelectronic properties of most stable structural phase of cubic HfRhP. • Thermoelectric properties of most stable structural phase of cubic HfRhP. • Lattice dynamics of most stable structural phase of cubic HfRhP.