Towards theoretical framework for probing the accuracy limit of electronic transport properties of SnSe2 using many-body calculations

Abstract

A theoretical framework to investigate the accuracy limit of phonon-limited carrier mobility in intrinsic n-type SnSe2 has been developed by solving the Boltzmann transport equation based on ab initio calculated electron-phonon interactions. The electron-phonon coupling matrix elements have been computed using maximally localized Wannier functions and density functional perturbation theory. The intrinsic electron mobility of ∼ 8.75 cm2V-1s-1 has been achieved at 300 K, incorporating spin-orbit coupling, many-body quasiparticle corrections, and iterative solution of the Boltzmann transport equation using dense sampling of the Brillouin zone. The calculated intrinsic mobility is in close agreement with the experimental values. Furthermore, the electron mean-free path, electrical conductivity, and Seebeck coefficient have been calculated for SnSe2 under varying temperatures. The maximum mean-free path of 20 nm has been achieved for electrons at 300 K. This contribution provides a comprehensive method to investigate the transport properties and presents a framework towards the accuracy limit of prototypical SnSe2.