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arXiv · 1108.2545

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

AQing Chen·QingYi Shao·Zhen Li
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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 (DFT). 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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AQing Chen, QingYi Shao, Zhen Li. 2011-08-12. Special electronic structures and quantum conduction of B/P co-doping carbon nanotubes under electric field using the first principle. https://doi.org/10.1007/s11051-010-9986-2

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