Phonons, magnons and lattice thermal transport in 2H-NbSe2: A first principles study

Abstract

The vibrational and electrical properties as well as phonon–magnon scattering contribution to the thermal transportation of Niobium di-selenide using the first principles calculation method. The DFT plus spin–orbit coupling was applied to comprehend the lattice spin effect on the thermal conductivity in two-dimensional materials in general. At room temperature, in-plane thermal conductivity is 100.2 Wm−1K−1 and out-of-plane thermal conductivity is 6.21 Wm−1K−1 as found in this study. From self-energy analysis, phonon–magnon scattering rate at high frequency is maximum two orders of magnitude higher than at low frequency because of the Noether’s law of energy conservation and higher density of state at high frequency region. Higher temperatures make this phenomenon even more pronounced. Additionally, carrier density and mobility for NbSe2 is calculated at various temperatures. At room temperature, the carrier mobility is around 1000 cm2V−1s−1 in this study.