Special electronic structures and quantum conduction of B/P co-doping carbon nanotubes under electric field using the first principle |
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Authors: | AQing Chen QingYi Shao Zhen Li |
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Institution: | (1) Laboratory of Quantum Information Technology, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou, 510006, China; |
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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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