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Schematic view of an AGNR device. All edge carbon atoms are saturated with hydrogen atoms. The N is the number of carbon dimer lines across the ribbon width. The θ is the twisted angle of AGNR around the center axis.
The current–voltage characteristics change with the twisted angles (θ) for all the four models. (a), (b), (c), and (d) correspond to models M1, M2, M3, and M4, respectively. It can be observed clearly that the electric conductions for M3 and M4 are hardly sensitive to twisting deformation within 120°.
(a)–(d) The transmission coefficients between the bias window regions at bias V = 2.0 V for the models M1, M2, M3, and M4, respectively.
Band structure for the left electrode (labeled “L” panels), molecular energy spectrum in scattering region (labeled “S” panels), band structure for the right electrode (labeled “R” panels), and transmission curve(labeled “T” panels) at bias V = 2.0 V. The insets of “L” panels and “R” panels give the MPSH of HOMO and LUMO, respectively. The dashed black lines represent the chemical potentials of the left and right electrodes. The regions denoted by dashed red lines represent energy band matching region of the left and right electrodes in the bias window. (a) and (b) For the M1 at θ = 60° and 120°. (c) and (d) For the M2 at θ = 60° and 120°. (e) and (f) For the M3 at θ = 60° and 120°.
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