title: Uniform and perfectly linear current-voltage characteristics of nitrogen-doped armchair graphene nanoribbons for nanowires.
abstract: Metallic nanowires with desired properties for molecular integrated circuits (MICs) are especially significant in molectronics, but preparing such wires at a molecular level still remains challenging. Here, we propose, from first principles calculations, experimentally realizable edge-nitrogen-doped graphene nanoribbons (N-GNRs) as promising candidates for nanowires. Our results show that edge N-doping has distinct effects on the electronic structures and transport properties of the armchair GNRs and zigzag GNRs (AGNRs, ZGNRs), due to the formation of pyridazine and pyrazole rings at the edges. The pyridazine rings raise the Fermi level and introduce delocalized energy bands near the Fermi level, resulting in a highly enhanced conductance in N-AGNRs at the stable nonmagnetic ground state. Especially for the family of AGNRs with widths of n = 3p + 2, their semiconducting characteristics are transformed to metallic characteristics via N-doping, and they exhibit perfectly linear current-voltage (I-V) behaviors. Such uniform and excellent features indicate bright application prospects of the N-AGNRs as nanowires and electrodes in molectronics.
authors.affiliation: School of Optoelectronic Information, University of Electronic Science and Technology of China, Chengdu, Sichuan 610054, P. R. China.
authors.forename: Lingling
authors.initials: L
authors.lastname: Liu
authors.affiliation: School of Optoelectronic Information, University of Electronic Science and Technology of China, Chengdu, Sichuan 610054, P. R. China.
authors.forename: Xiao-Fei
authors.initials: XF
authors.lastname: Li
authors.affiliation: School of Optoelectronic Information, University of Electronic Science and Technology of China, Chengdu, Sichuan 610054, P. R. China.
authors.forename: Qing
authors.initials: Q
authors.lastname: Yan
authors.affiliation: School of Optoelectronic Information, University of Electronic Science and Technology of China, Chengdu, Sichuan 610054, P. R. China.
authors.forename: Qin-Kun
authors.initials: QK
authors.lastname: Li
authors.affiliation: School of Optoelectronic Information, University of Electronic Science and Technology of China, Chengdu, Sichuan 610054, P. R. China.
authors.forename: Xiang-Hua
authors.initials: XH
authors.lastname: Zhang
authors.affiliation: Guizhou Synergetic Innovation Center of Scientific Big Data for Advanced Manufacturing Technology, Guizhou Education University, Guiyang, 550018, China.
authors.forename: Mingsen
authors.initials: M
authors.lastname: Deng
authors.affiliation: School of Optoelectronic Information, University of Electronic Science and Technology of China, Chengdu, Sichuan 610054, P. R. China.
authors.forename: Qi
authors.initials: Q
authors.lastname: Qiu
authors.affiliation: Guizhou Synergetic Innovation Center of Scientific Big Data for Advanced Manufacturing Technology, Guizhou Education University, Guiyang, 550018, China and Hefei National Laboratory for Physical Science at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, P. R. China and Department of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, S-10691 Stockholm, Sweden.
authors.forename: Yi
authors.initials: Y
authors.lastname: Luo