期刊
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
卷 208, 期 12, 页码 2803-2808出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssa.201127314
关键词
carbon nanotube; doping; adsorption effect; electronic transport; intramolecular junction
资金
- National Science Foundation of China [10774148, 10904148]
- special Funds for Major State Basic Research Project of China (973) [2007CB925004]
- Chinese Academy of Sciences
- CASHIPS
The effects of electron doping and molecule adsorption on the electronic transport properties of carbon nanotube (CNT) junctions CNT(3,3)/n-CNT(6,0)/CNT(3,3) (n=15) are simulated by first-principles calculations combined with a non-equilibrium Green's function technique. The doping effects are investigated by N substitution for the carbon atom while the molecule adsorption effects are studied by adsorbing a H2O molecule or an OH group on the top of one carbon atom, respectively. The transmission function around the Fermi level is highly dependent on the doping or adsorption site. The effects are negligible when the site is at the interface, while it always forms a scattering barrier which causes a valley of the transmission spectra around the Fermi level when the doping/adsorption site is inside the sandwiched CNT(6,0). The conductance of CNT intramolecular junctions is very sensitive to the environment, which may provide potential of application in future nanoelectronic devices and gas sensors.
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