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- W2292019941 abstract "We perform a comprehensive study of effects of wrapping either undoped or doped polysilane (PSi) around the outer surface of a carbon nanotube (CNT) or a boron-nitride nanotube (BNNT) using density functional theory and nonequilibrium Green’s function calculations. For CNT, because the wrapping of either undoped PSi or B-doped PSi has little effect on the electronic band structure near the Fermi surface Ef, the conductivity of the wrapped CNT is still dominated by the CNT π state. This behavior is also confirmed by using the two-probe device model system with a unit cell of undoped or B-doped PSi-wrapped CNT sandwiched between two Au electrodes. For P-doped PSi/CNT, the P dopant can introduce electron donor state in the valence band. However, such a P-dopant effect is still suppressed and the conductivity is still controlled by the CNT π state based on the two-probe device computation. Contrary to CNT, the PSi-wrapped BNNT can markedly influence the band structure of the BNNT. The wrapping of either undop..." @default.
- W2292019941 created "2016-06-24" @default.
- W2292019941 creator A5016275737 @default.
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- W2292019941 creator A5081921108 @default.
- W2292019941 date "2016-03-04" @default.
- W2292019941 modified "2023-09-27" @default.
- W2292019941 title "Polysilane-Wrapped Carbon and Boron-Nitride Nanotubes: Effects of B or P Doping on Electron Transport" @default.
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- W2292019941 doi "https://doi.org/10.1021/acs.jpcc.5b11979" @default.
- W2292019941 hasPublicationYear "2016" @default.
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