Phononic thermal conductivity in silicene: the role of vacancy defects and boundary scattering

TL;DR

This study calculates silicene's thermal conductivity, revealing the dominant role of in-plane acoustic phonons, and shows vacancy defects significantly reduce thermal transport, especially in small or boundary-affected samples.

Contribution

It provides a detailed analysis of phonon scattering mechanisms in silicene, highlighting the impact of vacancy defects and boundary effects on thermal conductivity.

Findings

Vacancy defects reduce thermal conductivity by about 58%.

In-plane acoustic phonons contribute approximately 70% to thermal conductivity at room temperature.

Boundary scattering is significant in small or defect-free silicene samples, especially at low temperatures.

Abstract

We calculate the thermal conductivity of free-standing silicene using the phonon Boltzmann transport equation within the relaxation time approximation. In this calculation, we investigate the effects of sample size and different scattering mechanisms such as phonon-phonon, phonon-boundary, phonon-isotope and phonon-vacancy defect. Moreover, the role of different phonon modes is examined. We show that, in contrast to graphene, the dominant contribution to the thermal conductivity of silicene originates from the in-plane acoustic branches, which is about 70\% at room temperature and this contribution becomes larger by considering vacancy defects. Our results indicate that while the thermal conductivity of silicene is significantly suppressed by the vacancy defects, the effect of isotopes on the phononic transport is small. Our calculations demonstrate that by removing only one of every 400 silicon atoms, a substantial reduction of about 58\% in thermal conductivity is achieved. Furthermore, we find that the phonon-boundary scattering is important in defectless and small-size silicene samples, specially at low temperatures.