Strong reduction of thermal conductivity of WSewith introduction of atomic defects.

The thermal conductivities of pristine and defective single-layer tungsten diselenide (WSe) are investigated by using equilibrium molecular dynamics method. The thermal conductivity of WSeincreases 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 WSeis significantly reduced. In particular, the W vacancy has a greater impact on thermal conductivity reduction than Se vacancies: the thermal conductivity of pristine WSeis 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 WSe. The MFP of WSedecreases from ~4.2 nm for perfect WSeto ~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 WSe, providing insight into the process of defect-induced phonon transport as well as ways to improve heat dissipation in WSe-based electronic devices.