Defect Engineering in MoS2—Thermal Transport in Superlattice Structures

The study of thermal transport in TMDC and MoS2 monolayers, particularly with a focus on defect engineering, is a crucial area of research in material science due to its potential applications in thermoelectrics and nanoelectronics. In this work, we investigate the role that defects (identified in this case as sulfur vacancies) play in the system thermal conductivity. While random distributions of vacancies are detrimental to thermal transport due to the increased phonon scattering, our results suggest that when defects are arranged periodically, the thermal conductivity behavior is more complex: non-equilibrium molecular dynamics simulations and lattice dynamics calculations indicate that there is no simple monotonic relationship between the defect spacing and thermal conductivity. This can be attributed to interference phenomena and the formation of mini-bands or localized phonon modes that can either enhance or suppress phonon transport depending on the specific periodicity and arrangement of the defects. Understanding the relationship between defect distribution and heat transport can lead to the design of MoS2-based materials with tailored thermal properties, optimizing them for thermoelectric applications.