Theoretical study of the effect of ionization effect on the thermal conductivity of stannous oxide

Abstract

Effectively modulating the thermal conductivity of materials is critical for meeting the various requirements of thermal-management devices. In this work, the influence of ionization on the phonon-transport properties of stannous oxide (SnO) was systematically investigated using first-principles calculations combined with the Boltzmann transport equation. The results show that ionization has a positive effect on the thermal conductivity of SnO, and this phenomenon can be further enhanced with increased ionization magnitude. Specifically, it was found that the thermal conductivities of SnO along the x (y) and z directions could be increased by 35%/200% and 65%/300% after the removal of four and eight electrons, respectively, from neutral SnO. The phonon mode information implies that the enhancement of thermal conductivity mainly originates from the suppression of anharmonicity in the ionized SnO. This behavior was further demonstrated by analyzing the root mean square displacement and potential-well structure. More in-depth examination suggested that the enhancement of the thermal conductivity of SnO does not originate from the ionization itself, but from the internal strain in the lattice caused by the ionization. The findings presented in this work elucidate how ionization can impact thermal conductivity, providing theoretical guidance for modulating thermal conductivity at the electron level.