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

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.