Tuning the lattice thermal conductivity in Bismuth Telluride through Cr-doping

TL;DR

This study uses first-principle calculations to show that Cr-doping in bismuth telluride significantly reduces its lattice thermal conductivity through induced magnetism and anharmonicity, enhancing thermoelectric performance.

Contribution

It reveals how Cr-doping induces magnetism and anharmonicity to effectively lower thermal conductivity in bismuth telluride, a novel approach for thermoelectric material optimization.

Findings

Cr-doping weakly magnetizes Te atoms, softening phonons.

Anharmonicity from dopants reduces thermal conductivity by up to 79%.

Thermal conductivity varies with doping level and configuration.

Abstract

Decreasing thermal conductivity of a thermoelectric material is always a prerequisite for its potential application. Using first-principle calculations, we examine the magnetism induced change in lattice thermal transport in bismuth telluride. The source of magnetic moment, Cr in the doped system, weakly magnetizes the coordinated Te atoms to make the latter's phonon softer than that in the pure compound. Though the transition metal dopants do not participate directly in the heat conduction process, the anharmonicity induced by them favor in reducing the lattice thermal conductivity. Large anharmonicity in $(Bi_{0.67}Cr_{0.33})_2Te_3$ reduces the in-plane room temperature lattice thermal conductivity by $\sim 79\%$. The thermal conductivity, strictly, does not vary monotonically with doping concentration. Even, for any particular doping level, the thermal conductivity is different for different configurations which is related to the internal energy of the system. We found that the internal energy variance of 0.03 $eV$ would reduce the in-plane thermal conductivity of the room temperature lattice by at least 60$\%$ for 50$\%$ doping.