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Ab initio study on the electronic transport properties of carbon nanotube intramolecular junctions
Author(s) -
Wang R. N.,
Zheng X. H.,
Song L. L.,
Zeng Z.
Publication year - 2011
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201127314
Subject(s) - carbon nanotube , doping , intramolecular force , materials science , adsorption , molecule , fermi level , chemical physics , conductance , ab initio , atom (system on chip) , nanotechnology , carbon nanotube quantum dot , computational chemistry , nanotube , chemistry , electron , condensed matter physics , optoelectronics , organic chemistry , physics , quantum mechanics , computer science , embedded system
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 = 1–5) 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 H 2 O 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.