Numerical characterization of thermal transport in hexagonal tungsten disulfide (WS2) nanoribbons

Abstract In this study, we have investigated the thermal transport characteristics of single-layer tungsten disulfide, WS2 nanoribbons (SLTDSNRs) using equilibrium molecular dynamics simulations with the help of Green-Kubo formulation. Using Stillinger-Weber (SW) inter-atomic potential, the calculated room temperature thermal conductivities of 15 nm × 4 nm pristine zigzag and armchair SLTDSNRs are 126 ± 10 W m−1K−1 and 110 ± 6 W m−1K−1, respectively. We have explored the dependency of thermal conductivity on temperature, width, and length of the nanoribbon. The study shows that the thermal conductivity of the nanoribbon decreases with the increase in temperature, whereas the thermal conductivity increases with an increase in either the width or length of the ribbon. The thermal conductivity does not increase uniformly as the size of the ribbon changes. We have also observed that the thermal conductivity of SLTDSNRs depends on edge orientations; the zigzag nanoribbon has greater thermal conductivity than the armchair nanoribbon, regardless of temperature or dimension variations. Our study additionally delves into the tunable thermal properties of SLTDSNRs by incorporating defects, namely vacancies such as point vacancy, edge vacancy, and bi-vacancy. The thermal conductivities of nanoribbons with defects have been found to be considerably lower than their pristine counterparts, which aid in enhanced values for the thermoelectric figure of merit (zT). We have varied the vacancy concentration within a range of 0.1% to 0.9% and found that a point vacancy concentration of 0.1% leads to a 64% reduction in the thermal conductivity of SLTDSNRs. To elucidate these phenomena, we have calculated the phonon density of states for WS2 under different aspects. The findings of our work provide important understandings of the prospective applications of WS2 in nanoelectronic and thermoelectric devices by tailoring the thermal transport properties of WS2 nanoribbons.