On the role of crystal defects on the lattice thermal conductivity of monolayer WSe2 (P63/mmc) thermoelectric materials by DFT calculation

As the energy problem becomes more prominent, research on thermoelectric (TE) materials has deepened over the past few decades. Low thermal conductivity enables thermoelectric materials better thermal conversion performance. In this study, based on the first principles and phonon Boltzmann transport equation, we studied the thermal conductivities of single-layer WSe₂ under several defect conditions using density functional theory (DFT) as implemented in the Vienna Ab-initio Simulation Package (VASP). The lattice thermal conductivities of WSe₂ under six kinds of defect states, i.e., PS, SS-c, DS-s, SW-c, SS-e, and DS-d, are 66.1, 41.2, 39.4, 8.8, 42.1, and 38.4 W/(m·K), respectively at 300 K. Defect structures can reduce thermal conductivity up to 86.7% (SW-c) compared with perfect structure. The influences of defect content, type, location factors on thermal properties have been discussed in this research. By introducing atom defects, we can reduce and regulate the thermal property of WSe₂, which should provide an interesting idea for other thermoelectric materials to gain a lower thermal conductivity.