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Tuning the Transport Properties of Penta-graphene Nanoribbons
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DOI：10.1039/D6CP00921B.png)
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Abstract
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Penta-graphene nanoribbons (PGNRs) exhibit unique semiconducting behavior in sawtooth edge configurations (SS-PGNRs). Doping is one of the most effective methods for tuning the transport properties of SS-PGNRs. However; the effects of doping concentration remain insufficiently studied. In this work; using both ordered and disordered doping; we systematically investigate the influence of doping sites; doping concentration and dopant elements on the transport characteristics of SS-PGNRs by combining density functional theory (DFT) with the non-equilibrium Green's function (NEGF). For ordered single-nitrogen doping where one nitrogen atom is introduced into an 18-atom unit cell of the SS-PGNR; substitutions at sp2-hybridized carbon sites significantly improve currents and induce pronounced negative differential resistance (NDR) effects. For ordered double-nitrogen doping where two nitrogen atoms are introduced into the same unit cell; these configurations further enhance both the current and the NDR strength; although they also raise the threshold voltage required to trigger the NDR effects. For disordered doping; an optimal concentration of 20% yields a balanced performance with large currents; strong NDR; and moderate threshold bias. Comparative analysis of N-; B-; and P-doping reveals that N-doping provides the best overall performance in terms of current; NDR strength; and peak-to-valley ratio (PVR). This study provides theoretical guidance for the design of high-performance PGNR-based nano-electronic devices.
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