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Journal of Nanoparticle Research

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01.06.2011 | Research Paper

Special electronic structures and quantum conduction of B/P co-doping carbon nanotubes under electric field using the first principle

verfasst von: AQing Chen, QingYi Shao, Zhen Li

Erschienen in: Journal of Nanoparticle Research | Ausgabe 6/2011

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Abstract

Boron (B)/phosphorus (P)-doped single-wall carbon nanotubes (B-PSWNTs) are studied by using the first-principle method based on density function theory. Mayer bond order, band structure, electrons density and density of states are calculated. It concludes that the B-PSWNTs have special band structure, which is quite different from BN nanotubes, and that metallic carbon nanotubes will be converted to semiconductor due to boron/phosphorus co-doping, which breaks the symmetrical structure. The bonding forms in B-PSWNTs are investigated in detail. Besides, Mulliken charge population and the quantum conductance are also calculated to study the quantum transport characteristics of B-PSWNT hetero-junction. It is found that the position of p–n junction in this hetero-junction will be changed as the applied electric field increase and it performs the characteristics of diode.

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Titel: Special electronic structures and quantum conduction of B/P co-doping carbon nanotubes under electric field using the first principle
verfasst von: AQing Chen
QingYi Shao
Zhen Li
Publikationsdatum: 01.06.2011
Verlag: Springer Netherlands
Erschienen in: Journal of Nanoparticle Research / Ausgabe 6/2011
Print ISSN: 1388-0764
Elektronische ISSN: 1572-896X
DOI: https://doi.org/10.1007/s11051-010-9986-2

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