Abstract
Transition metal phosphides have promising applications in catalysis, sensors, environmental remediation, and energy storage due to their diverse crystal structures and physicochemical properties. In this study, using first principles calculations, we investigate the structural, electronic, mechanical, optical, and thermally conductive properties of transition metal tetraphosphides, TMP4 (TM = V, Cr, Mo). The mechanic properties and phonon spectra prove that TMP4 (TM = V, Cr, Mo) are mechanically and thermodynamically stable. The electronic structures calculated by HSE06 reveal that VP4 is metallic, while CrP4 and MoP4 are direct bandgap semiconductors. Both CrP4 and MoP4 have very low carrier effective masses and much high carrier mobilities in the [100] direction. Moreover, CrP4 and MoP4 exhibit relatively high optical absorption coefficients and lattice thermal conductivities, promising them potential use as high-temperature solar-light-absorbing materials.
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