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(a) An AGNR with an edge dopant. The edge sites are passivated by H atoms. The coordinate system is also shown. (b) A schematic sketch of an AGNR on a substrate and below a top insulator.
The energy required to ionize an edge dopant as a function of the AGNR width when the self-consistent potential of the GNR is considered (the solid line with circles) and is not considered (the dashed line) when . The diamonds plot the band gap of the AGNR for reference. Only AGNRs with indices of and are plotted. The simulated ionization energy values (the circles) and the fitted values by Eq. (2) (the lines) as a function of the GNR width are shown in the inset.
The ionization energy a function of the AGNR width with a top insulator (the dashed line) or a top insulator (the solid line) as shown in Fig. 1(b). The relative dielectric constant of is 3.9 and that of is 20. The simulated ionization energy values (the circles) and the fitted values by Eq. (2) (the lines) as a function of the effective relative dielectric constant are shown in the inset for three GNR widths.
(a) The expected value of the binding distance along direction as a function of the AGNR for the dopant ground state with a top insulator (the dashed line) or a top insulator (the solid line). (b) The probability density in the unit of probability per atom of the dopant ground state of a 78 AGNR, which has a width of 9.6 nm and a band gap of 99.4 meV. The top insulator is and the dopant is located at .
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