Fig. 1
(Color online) Schematic views of the two-probe systems. For clarity, the device with single N-doping (the second super cell at the bottom panel as M1) of AγGYNR is chosen as the main diagram in the top panel. The blue shaded rectangular regions indicate the left and right leads, between which is the central scattering region. The gray, white, and blue solid spheres represent the carbon, hydrogen, and nitrogen atoms, respectively. The transport direction is along the z axis. Further, the green shaded molecular unit at the main diagram can be periodically replicated leading to produce the four structures with different lengths of molecular chains including benzene and acetenyl molecules in the middle panel, which have been named as A–D. In addition, the red shaded frame denotes the periodic super unit cell of the nanoribbon which can be changed by the ones of M0–M7 without or with single/double N-substituting positions in the bottom panel. For convenience, the atomic positions of C6 ring are numbered as 1, 2, 3, 4, and 5 as pointed under the corresponding atoms of the red frame, respectively