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- W4207030161 abstract "We utilize the Molecular Dynamics (MD) to calculate the phonon and thermoelectric properties of pure and hydrogen-passivated silicon carbide nanotubes. It is found that armchair tubes are semiconductors with a wide indirect bandgap while the direct bandgap of zigzag tubes ranges from 0.677 to 1.313 eV, depending on the tube diameter. Besides, the hydrogen-passivated silicon carbide nanotubes (SiCNTs) are thermally conductive electrical insulators. The curvature effect and the strongest hybridization of p and s orbitals through the tubular structure increase the thermal conductance of silicon carbide nanotubes as compared to 2D silicon carbide. Furthermore, the asymmetrical structure of SiCNTs (7, 7) results in exceptional thermoelectric coefficients. The Seebeck coefficient shows that all simulated SiCNTs are p-type semiconductor at 300 K as well. Theoretical evaluation of the thermal conductance reveals that SiCNTs with larger diameters have larger κph (phonons) for all energies. Nevertheless, only for the states close to Fermi level κe(electrons) is non-zero. Consequently, the thermal conductance of SiCNTs is mainly due to acoustic phonons." @default.
- W4207030161 created "2022-01-26" @default.
- W4207030161 creator A5054138109 @default.
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- W4207030161 date "2022-04-01" @default.
- W4207030161 modified "2023-10-18" @default.
- W4207030161 title "Molecular dynamics study of phonon and thermoelectric properties of hydrogen-passivated silicon carbide nanotubes" @default.
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- W4207030161 doi "https://doi.org/10.1016/j.vacuum.2022.110899" @default.
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