Lattice thermal conductivity of Bi, Sb, and Bi-Sb alloy from first principles

Using first principles, we calculate the lattice thermal conductivity of Bi, Sb, and Bi-Sb alloys, which are of great importance for thermoelectric and thermomagnetic cooling applications. Our calculation reveals that the ninth-neighbor harmonic and anharmonic force constants are significant; accordingly, they largely affect the lattice thermal conductivity. Several features of the thermal transport in these materials are studied: (1) the relative contributions from phonons and electrons to the total thermal conductivity as a function of temperature are estimated by comparing the calculated lattice thermal conductivity to the measured total thermal conductivity, (2) the anisotropy of the lattice thermal conductivity is calculated and compared to that of the electronic contribution in Bi, and (3) the phonon mean free path distributions, which are useful for developing nanostructures to reduce the lattice thermal conductivity, are calculated. The phonon mean free paths are found to range from 10 to 100 nm for Bi at 100 K.United States. Dept. of Energy. Office of Science (Award DE-SC0001299/DE-FG02-09ER46577)United States. Air Force Office of Scientific Research. Multidisciplinary University Research Initiativ