Polysilane-Wrapped Carbon and Boron-Nitride Nanotubes: Effects of B or P Doping on Electron Transport

Xiu Yan Liang, Guiling Zhang, Yan Shang, Zhao Di Yang, Xiao Cheng Zeng

Research output: Contribution to journalArticle

1 Citation (Scopus)

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 undoped or doped PSi can significantly increase the conductivity. For undoped PSi/BNNT, the valence band stems from the BNNT π state while the conduction band stems from the PSi σ state. For B-doped PSi/BNNT, B atoms introduce an electron-acceptor band just above the Ef, whereas in the P-doped PSi/BNNT, P atoms introduce an electron-donor band just below the Ef. For the B-doped PSi/BNNT two-probe system, the B-dopant state can participate in electron transport and exhibit a notable negative differential resistance (NDR) feature. However, for the P-doped PSi/BNNT two-probe system, the P-dopant contribution is suppressed, akin to the P-doped PSi/CNT system.

Original languageEnglish (US)
Pages (from-to)5741-5754
Number of pages14
JournalJournal of Physical Chemistry C
Volume120
Issue number10
DOIs
StatePublished - Mar 17 2016

Fingerprint

Polysilanes
polysilanes
carbon nitrides
Carbon nitride
Boron nitride
boron nitrides
Nanotubes
nanotubes
Carbon Nanotubes
Doping (additives)
Carbon nanotubes
carbon nanotubes
electrons
probes
Valence bands
Electron Transport
boron nitride
cyanogen
stems
Band structure

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Polysilane-Wrapped Carbon and Boron-Nitride Nanotubes : Effects of B or P Doping on Electron Transport. / Liang, Xiu Yan; Zhang, Guiling; Shang, Yan; Yang, Zhao Di; Zeng, Xiao Cheng.

In: Journal of Physical Chemistry C, Vol. 120, No. 10, 17.03.2016, p. 5741-5754.

Research output: Contribution to journalArticle

Liang, Xiu Yan ; Zhang, Guiling ; Shang, Yan ; Yang, Zhao Di ; Zeng, Xiao Cheng. / Polysilane-Wrapped Carbon and Boron-Nitride Nanotubes : Effects of B or P Doping on Electron Transport. In: Journal of Physical Chemistry C. 2016 ; Vol. 120, No. 10. pp. 5741-5754.
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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 undoped or doped PSi can significantly increase the conductivity. For undoped PSi/BNNT, the valence band stems from the BNNT π state while the conduction band stems from the PSi σ state. For B-doped PSi/BNNT, B atoms introduce an electron-acceptor band just above the Ef, whereas in the P-doped PSi/BNNT, P atoms introduce an electron-donor band just below the Ef. For the B-doped PSi/BNNT two-probe system, the B-dopant state can participate in electron transport and exhibit a notable negative differential resistance (NDR) feature. However, for the P-doped PSi/BNNT two-probe system, the P-dopant contribution is suppressed, akin to the P-doped PSi/CNT system.",
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