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 past few decades. Low thermal conductivity enables better conversion performance. In this study, based first principles and phonon Boltzmann transport equation , we studied conductivities of single-layer WSe 2 under several defect conditions using density functional theory (DFT) as implemented in Vienna Ab-initio Simulation Package (VASP). The lattice six kinds states, i.e., PS, SS-c, DS-s, SW-c, SS-e, DS-d, are 66.1, 41.2, 39.4, 8.8, 42.1, 38.4 W/(m·K), respectively at 300 K. Defect structures can reduce up to 86.7% (SW-c) compared with perfect structure. influences content, type, location factors properties have been discussed research. By introducing atom defects, regulate property which should provide an interesting idea for other gain a lower conductivity. • samples defects much structure, decrease. More content lead A single W create quite even than double Se atoms central area contribute heat conduction that edge place.