Physical Sciences and Mathematics Commons^™

Thermoelectric Transport And Energy Conversion Using Novel 2d Materials, Luke J. Wirth

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Nanomaterials hold great promise for applications in thermal management and thermoelectric power generation. Defects in these are important as they are generally inevitably introduced during fabrication or intentionally engineered to control the properties of the nanomaterials. Here, we investigate how phonon-contributed thermal conductance in narrow graphene, boron nitride (BN), and silicene nanoribbons (NRs), responds to the presence of a vacancy defect and the corresponding geometric distortion, from first principles using the non-equilibrium Green's function method. Analyses are made of the geometries, phonon conductance coefficients, and local densities of states (LDOS) of pristine and defected nanoribbons. It is found that hydrogen …

Ab Initio Simulations Of Hydrogen And Lithium Adsorption On Silicene, Tim H. Osborn

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The energies and temperature-dependent dynamics of hydrogen and lithium chemisorption on a silicon nanosheet, called silicene, were studied using density functional theory and molecular-dynamics (MD) simulations. Silicene has a buckled honeycomb structure, and has been fabricated as suspended monolayer sheets and nanoribbons in recent experiments. We calculated the adsorption energies of hydrogen and lithium on silicene for different adsorption ratios between 3.1% and 100%. The studies will clarify the characteristics of these novel and promising nanomaterials, and pave the way for their applications.

For Hydrogen, the adsorption energy had a maximum of 3.01 eV/H for complete hydrogenation, and decreased by …