Optimized geometry of 4-A-S-GNR (a) and 3-Z-S-GNR (b), gray and yellow coloured balls are C and S atoms, respectively.
Band gap variation of A-S-GNRs of different widths.
Band structure of -A-S-GNRs of different widths: (a) for = 4, (b) for , (c) for . Fermi energy is set to zero.
Electron density distribution of LUMO (blue) and HOMO (red) states of -A-S-GNRs of different width, (a) and (b) for , (c) and (d) for , (e) and (f) for , and 6-A-H-GNR ((g) and (h)). The isosurface value was used as 0.05 .
Band gap variation of A-Se-GNRs of different widths.
I-V characteristics and zero bias transmission function as a function of relative Fermi energy for 4-A-S-GNR ((a) and (b)) and 13-A-S-GNR ((c) and (d)).
Band structure of -Z-S-GNR of different widths: (a) for , (b) for . Fermi energy is set to zero.
I-V characteristics 5-A-S-GNR using 2B-doped 5-A-S-GNR as metallic leads. The inset figure represents the three different regions for transport calculation along z axis; gray, brown, and yellow balls represent C, B, and S atoms, respectively.
Transmission function as a function of relative Fermi energy at zero bias (a), 0.6 V (b), and 1.8 V (c). Vertical dotted red lines indicate bias window.
Optimized lattice constant and free energy of formation of some nanoribbons of different edge symmetry and passivation.
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