Key points are not available for this paper at this time.
ABSTRACT The present study investigates the structural, mechanical, electronic, optoelectronic, and thermoelectric properties of PtBi 2 using density functional theory. The cubic pyrite structure of PtBi 2 is mechanically stable and ductile, with metallic, non‐directional bonding. It is found that, despite a low Debye temperature, PtBi 2 has a high melting point and a low lattice thermal conductivity, both of which are favorable for thermoelectric performance. Electronic structure calculations with spin‐orbit coupling reveal semi‐metallic behavior, with Bi‐6p states dominating near the Fermi level. Optical property analysis shows a strong dielectric response and high refractive index in the ultraviolet region and high absorption over a wide range of energy, highlighting the suitability of PtBi 2 for UV–visible optoelectronic and photonic applications. Thermoelectric properties indicate enhanced power factor and figure of merit at intermediate temperatures. Performance at higher temperatures is limited by bipolar conduction, which suppresses the Seebeck coefficient and enhances thermal conductivity. These results identify PtBi 2 as a promising candidate for mid‐temperature thermoelectric energy harvesting and UV–visible‐based optoelectronics, with its bipolar‐limited high‐temperature performance offering a clear target for future band‐engineering efforts.
Hoque et al. (Wed,) studied this question.