Abstract
Nanomaterials hold great promise for applications in thermal management and thermoelectric power generation. Defects are important as they can be either inevitably present during fabrication or intentionally introduced to engineer properties. Here, we investigate how thermal conductance responds to edge defects in narrow graphene, silicene, and boron nitride nanoribbons (NRs), from first principles using non-equilibrium Green's function method. Geometric distortions, phonon conductance coefficients, and local densities of states are analyzed. Hydrogen absences produce similar reductions in conductance in planar graphene and boron nitride NRs with larger reductions in buckled silicene NRs. Large atom vacancies affect all systems similarly. Emerging flexible and stiff scattering centers, depending on bond strengths, are shown to cause thermal conductance reduction. This knowledge suggests that inferences on unknown thermal properties of novel defected materials can be made based on understanding how thermal transport behaves in their analogues and how bond characteristics differ between the systems.
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