Electronic Transport in the V-Shaped Edge Distorted Zigzag Graphene Nanoribbons with Substitutional Doping

Abstract

Density-functional theory (DFT) in combination with the nonequilibrium Green’s function formalism is used to study the effect of substitutional doping on the electronic transport properties of V-shaped edge distorted zigzag graphene nanoribbons (DZGNRs), in which DZGNRs with the various widths of four-, six-, and eight-zigzag chains are passivated by H atoms. In this work, Si atoms are used to substitute carbon atoms located at the center of the samples. Our calculated results have determined that Si can change the material type by the number of dopants. We found that the transmission spectrum strongly depends on the various widths. The width of eight-zigzag chains exhibits the largest transmission among four- and six-zigzag chains, and the single Si substitution presents larger transmission than the double case. The obtained results are explained in terms of electron localization in the system due to the presence of distortion at edge and impurities. The relationships between the transmission spectrum, the device density of states, and the I-V curves indicate that DZGNRs are the highly potential material for electronic nanodevices.