#7248. On the role of crystal defects on the lattice thermal conductivity of monolayer WSe2 (P63/mmc) thermoelectric materials by DFT calculation

October 2026publication date
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Journal’s subject area:
Condensed Matter Physics;
Electrical and Electronic Engineering;
Materials Science (all);
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Abstract:
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 as implemented in the Vienna Ab-initio Simulation Package (VASP). 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.
Keywords:
First principle calculation; Thermal property; VASP; WSe2

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