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

TL;DR

This study uses first-principles calculations to explore how boron/phosphorus co-doping alters the electronic structure and quantum conduction of carbon nanotubes, revealing potential diode-like behavior under electric fields.

Contribution

It provides new insights into the electronic and transport properties of B/P co-doped carbon nanotubes, highlighting their potential for nanoelectronic applications.

Findings

B-PSWNTs have unique band structures different from BN nanotubes.

B-PSWNTs transition from metallic to semiconducting due to co-doping.

The hetero-junction exhibits diode-like characteristics with electric field variation.

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.