Ab initio theoretical investigation of dopants for ultrahigh conductivities in single wall carbon nanotubes

ML Rahman, MH Amin, A Zubair - TENCON 2019-2019 IEEE …, 2019 - ieeexplore.ieee.org
TENCON 2019-2019 IEEE Region 10 Conference (TENCON), 2019ieeexplore.ieee.org
Study of highly effective dopants of carbon nanotube is essential to understand the
mechanism and produce ultrahigh conductive materials for high-power or high-current
electrical applications. Though there are several experimental reports of chemically doped
high electrical conductivity carbon nanotubes, influence of doping on quantum conduction is
not studied well. Here, we investigated the impact of dopant such as I_2 and AuCl_3 on the
electronic structure and quantum conduction using ab initio theoretical calculations. For both …
Study of highly effective dopants of carbon nanotube is essential to understand the mechanism and produce ultrahigh conductive materials for high-power or high-current electrical applications. Though there are several experimental reports of chemically doped high electrical conductivity carbon nanotubes, influence of doping on quantum conduction is not studied well. Here, we investigated the impact of dopant such as and on the electronic structure and quantum conduction using ab initio theoretical calculations. For both and , they are adsorbed in carbon nanotube molecules and act as p-type dopants. Our study reveals that −1.61 eV shift in Fermi level occurs for doping in CNT, which implies possibility of ultrahigh conductivity. Furthermore, transmission function calculations confirm significant increase of available quantum channels for conduction in doped CNT.
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