Electron transport through metallic single wall carbon nanotubes with adsorbed NO2 and NH3 molecules: A first-principles study

被引:6
作者
Sivasathya, S. [1 ]
Thiruvadigal, D. John [1 ]
Jaya, S. Mathi [2 ]
机构
[1] SRM Univ, Ctr Mat Sci & Nanodevices, Dept Phys & Nanotechnol, Kattankulathur 603203, Tamil Nadu, India
[2] Indira Gandhi Ctr Atom Res, Div Mat Phys, Kalpakkam 603102, Tamil Nadu, India
关键词
GAS SENSORS; ADSORPTION; GRAPHENE; GROWTH; CO;
D O I
10.1016/j.cplett.2014.06.038
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
In this Letter, variations in the transport characteristics of metallic single wall carbon nanotubes (SWCNTs) due to the absorption of NO2 and NH3 molecules on the surface are investigated using the Landauer formalism combined with the non-equilibrium Green's function techniques and ab initio electronic structure obtained using density functional theory (DFT). The electronic structure, charge distribution, transmission spectrum and I-V characteristics of the SWCNT are significantly changed on adsorption which is reflected in the conductance and transport characteristics of the SWCNT. Thus, we conclude that these systems can be used in CNT based NO2 and NH3 gas sensors. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码:76 / 81
页数:6
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