The role of spin–orbit interaction in low thermal conductivity of Mg3Bi2

Abstract

Three-dimensional layered Mg3Bi2 has emerged as a thermoelectric material due to its high cooling performance at ambient temperature, which benefits from its low lattice thermal conductivity and semimetal character. However, the semimetal character of Mg3Bi2 is sensitive to spin–orbit coupling (SOC). Thus, the underlying origin of low lattice thermal conductivity needs to be clarified in the presence of the SOC. In this work, the first-principles calculations within the two-channel model are employed to investigate the effects of the SOC on the phonon–phonon scattering on the phonon transport of Mg3Bi2. Our results show that the SOC strongly reduces the lattice thermal conductivity (up to ∼35%). This reduction originates from the influence of the SOC on the transverse acoustic modes involving interlayer shearing, leading to weak interlayer bonding and enhancement anharmonicity around 50 cm−1. Our results clarify the mechanism of low thermal conductivity in Mg3Bi2 and support the design of Mg3Bi2-based materials for thermoelectric applications.