Strong reduction of thermal conductivity of WSe2 with introduction of atomic defects

The thermal conductivities of pristine and defective single-layer tungsten diselenide (WSe2) are investigated by using equilibrium molecular dynamics method. The thermal conductivity of WSe2 increases dramatically with size below a characteristic of ~5 nm and levels off for broader samples and reaches a constant value of ~2 W/mK. By introducing atomic vacancies, we discovered that the thermal conductivity of WSe2 is significantly reduced. In particular, the W vacancy has a greater impact on thermal conductivity reduction than Se vacancies: the thermal conductivity of pristine WSe2 is reduced by ~60% and ~70% with the adding of ~1% of Se and W vacancies, respectively. The reduction of thermal conductivity is found to be related to the decrease of mean free path (MFP) of phonons in the defective WSe2. The MFP of WSe2 decreases from ~4.2 nm for perfect WSe2 to ~2.2 nm with the addition of 0.9% Se vacancies. More sophisticated types of point defects, such as vacancy clusters and anti-site defects, are explored in addition to single vacancies and are found to dramatically renormalize the phonons. The reconstruction of the bonds leads to localized phonons in the forbidden gap in the phonon density of states which leads to a drop in thermal conduction. This work demonstrates the influence of different defects on the thermal conductivity of single-layer WSe2, providing insight into the process of defect-induced phonon transport as well as ways to improve heat dissipation in WSe2-based electronic devices.