High thermoelectric performance in metal phosphides MP₂ (M = Co, Rh and Ir): a theoretical prediction from first-principles calculations.

ABSTRACT: Although metal phosphides have good electronic properties and high stabilities, they have been overlooked in general as thermoelectrics based on expectation of high thermal conductivity. Here we propose the metal phosphides MP₂ (M = Co, Rh and Ir) as promising thermoelectrics through first-principles calculations of their thermoelectric properties. By using lattice dynamics calculations within unified theory of thermal transport in crystal and glass, we obtain the lattice thermal conductivities κ _l of MP₂ as 0.63, 1.21 and 1.81 W m^-1 K at 700 K for M = Co, Rh and Ir, respio ectively. Our calculations for crystalline structure, phonon dispersion, Grüneisen parameters and cumulative κ _l reveal that such low κ _l<

SUBMITTER: Kang CJ 

PROVIDER: S-EPMC9396636 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature