Lattice thermal conductivity in CrSBr: the effects of interlayer interaction, magnetic ordering and external strain

Abstract With the continuous development of digital information and big data technologies, the ambient temperature and heat generation during the operation of magnetic storage devices play an increasingly crucial role in ensuring data security and device stability. In this study, we examined the lattice thermal conductivity of the van der Waals magnetic semiconductor CrSBr from bulk to monolayer structures using first-principles calculations and the phonon Boltzmann transport equation. Our results indicated that lattice thermal conductivity show anisotropy and CrSBr bilayer exhibits lower thermal conductivity at all temperatures. Through the analysis of phonon spectra. phonon lifetime, heat capacity, scattering probability, phonon-phonon interaction strength, we demonstrated that Cr-Br antisymmetrical stretching vibrations and phonon band gap are the main factors, which exhibit considerable dependence on layer number, magnetic ordering and strain effects. These results offer a comprehensive insight into phonon transport phenomena in van der Waals magnetic materials.