Enhanced adsorption of aromatic chemicals on boron and nitrogen co-doped single-walled carbon nanotubes

2017 ◽  
Vol 4 (3) ◽  
pp. 558-564 ◽  
Author(s):  
Lilin Wang ◽  
Dongqiang Zhu ◽  
Jingwen Chen ◽  
Yongsheng Chen ◽  
Wei Chen
Keyword(s):  
Carbon Nanotubes ◽  
Single Walled Carbon Nanotubes ◽  
Single Walled Carbon ◽  
Co Doping ◽  
Adsorption Affinity ◽  
Enhanced Adsorption ◽  
Walled Carbon Nanotubes ◽  
Co Doped

Co-doping with B and N significantly enhances adsorption affinity of single-walled carbon nanotubes by promoting polarization of surface π electrons.

scholarly journals Effect of co-doping on dielectric function spectra and static refractive indices of single-walled carbon nanotubes: A first principles study

2017 ◽  
Vol 95 (12) ◽  
pp. 1194-1199 ◽  
Author(s):  
Deepa Sharma ◽  
Neena Jaggi
Keyword(s):  
Carbon Nanotubes ◽  
Refractive Index ◽  
Dielectric Function ◽  
Single Walled Carbon Nanotubes ◽  
Refractive Indices ◽  
Single Walled Carbon ◽  
Co Doping ◽  
Static Refractive Index ◽  
Walled Carbon Nanotubes ◽  
Co Doped

This paper details a density functional theory (DFT) based ab initio study on the effect of co-doping on the dielectric function spectra and refractive indices of single-walled carbon nanotubes (SWCNTs). Dielectric function spectra of a pristine (8,0) SWCNT; (8,0) SWCNT co-doped with aluminum (Al) and phosphorus (P); (8,0) SWCNT co-doped with Al, P, and nitrogen (N); (9,0) SWCNT doped with Al; and (9,0) SWCNT co-doped with Al and boron (B) have been calculated using DFT-based Cambridge sequential total energy package (CASTEP) code. Polarized and unpolarized light as well as light through polycrystalline media have been considered. Analysis involves calculation and comparison of static refractive indices of the pristine and co-doped SWCNTs. Co-doping with Al and P results in a substantial increase in the value of the static refractive index while co-doping of Al, N, and P results in a reduction in the value of static refractive index though it does not fall lower than that of the pristine SWCNT. Thus, it can be concluded that co-doping with atoms of different combinations of elements can be evolved as a novel and effective tool for tuning the dielectric function and static refractive index values of SWCNTs. It will prove to be highly significant for effective designing of various sensitive optical devices using SWCNTs.

BORON/PHOSPHORUS CO-DOPING IN ZIGZAG SINGLE-WALLED CARBON NANOTUBES: A FIRST-PRINCIPLES STUDY

2013 ◽  
Vol 27 (15) ◽  
pp. 1350114
Author(s):  
FUSHENG LUO ◽  
QINGYI SHAO ◽  
LIXIA ZHANG ◽  
JUAN ZHANG ◽  
ZHONGLIANG PAN
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Function Theory ◽  
Energy Gap ◽  
Single Walled Carbon Nanotubes ◽  
Band Structures ◽  
Single Walled Carbon ◽  
Co Doping ◽  
Walled Carbon Nanotubes ◽  
Formation Energies

By using the first-principles methods based on density function theory (DFT), the effects of boron(B)/phosphorus(P) pair co-doping on the electrical properties of zigzag single-walled carbon nanotubes (SWNTs) have been investigated. We calculated the formation energies and band structures of (6, 0) metallic and (8, 0) semiconducting SWNTs with different B/P co-doping sites and concentrations. The obtained formation energies suggest that the B/P co-doping configurations are energetically stable structures and the B and P tend to form a B–P bond. It shows that an energy gap is opened by B/P co-doping in (6, 0) metallic SWNTs and the metallic carbon nanotubes are converted into semiconductors. For the (8, 0) semiconducting SWNTs, B/P co-doping influences the band structure, but it does not change the attributes essentially and the SWNTs are still semiconducting. It was also found that the band structures depend on the doping concentration as well as the doping site of B/P pair.

THE EFFECTS OF CO-DOPING OF B AND N ON THE ELECTRONIC TRANSPORT OF SINGLE-WALLED CARBON NANOTUBES

2011 ◽  
Vol 25 (14) ◽  
pp. 1211-1218 ◽  
Author(s):  
JIANWEI WEI ◽  
HUI ZENG ◽  
LICHUN PU ◽  
JUNWU LIANG ◽  
HUIFANG HU ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Band Gap ◽  
Electronic Transport ◽  
Density Functional ◽  
Covalent Bond ◽  
Single Walled Carbon Nanotubes ◽  
First Principle Calculation ◽  
Single Walled Carbon ◽  
Co Doping ◽  
Walled Carbon Nanotubes

Based on first-principle calculation, the geometry and electronic transport properties of the boron and nitrogen co-doping single-walled carbon nanotubes are investigated by using density functional theory combined with non-equilibrium Green's functions. The results show that the BN atoms energetically tend to form covalent bond of BN along axis in the nanotubes. In contrast to solely B or N doping, the co-doping do not generate accepter or donor subbands near the Fermi level. The co-doping give rise to the reduction of band gap in semiconducting (10, 0) tube and, furthermore, introduces the band gap to the metallic (5, 5) tube.

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