Tailoring electronic and transport properties of edge-terminated armchair graphene by defect formation and N/B doping |
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Institution: | 1. Department of Chemistry, University of Kalyani, Kalyani 741235, India;2. Department of Chemistry, University of Gour Banga, Mokdumpur 732103, India |
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Abstract: | First principle calculations based on Density Functional Theory and nonequilibrium Green's function methods were carried out on a p-n junction device made of armchair graphene nanoribbons (GNR), with B and N doping and with defects, to examine transport properties of these systems. Doping and defects were found to lower band gap compared to pristine GNR. N-doping leads to the smallest band gap and the highest current (17.18 μA at 0.9 V bias, ?12.82 μA at ?1 V bias). B-doping shows the least current. Extensive delocalisation in N-doped system suggests a strong coupling between p and n parts, making the system a high rectifying diode. Linear correspondence between transmission coefficient and projected density of states suggest robust negative differential resistance effect. Tuning of efficiency of such p-n junction by doping and defect suggests the design of suitable nanoelectronic devices in future. |
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Keywords: | Graphene nanoribbon p-n junction Doping Defects Density functional theory |
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