Abstract
Based on the density functional theory combined with the nonequilibrium Green’s function, the influence of the wrinkle on the electronic structures and transport properties of quasi-one-dimensional carbon nanomaterials have been investigated, in which the wrinkled armchair graphene nanoribbons (wAGNRs) and the composite of AGNRs and single walled carbon nanotubes (SWCNTs) were considered with different connection of ripples. The wrinkle adjusts the electronic structures and transport properties of AGNRs. With the change of the strain, the wAGNRs for three width families reveal different electrical behavior. The band gap of AGNR(6) increases in the presence of the wrinkle, which is opposite to that of AGNR(5) and AGNR(7). The transport of AGNRs with the widths 6 or 7 has been modified by the wrinkle, especially by the number of isolated ripples, but it is insensitive to the strain. The nanojunctions constructed by AGNRs and SWCNTs can form the quantum wells, and some specific states are confined in wAGNRs. Although these nanojunctions exhibit the metallic, they have poor conductance due to the wrinkle. The filling of C20 into SWCNT has less influence on the electronic structure and transport of the junctions. The width and connection type of ripples have greatly influenced on the electronic structures and transport properties of quasi-one-dimensional nanomaterials.
Highlights
The electronic structure and transport properties of graphene can be strongly altered by ripple or protuberance
The quasi-one-dimensional carbon nanomaterials are firstly considered for the wrinkled armchair graphene nanoribbons with one or two simple isolated ripples, in which two isolated ripples are connected in series
With the strain ε increased, the gap of wrinkled armchair graphene nanoribbons (wAGNRs)(5) gradually grows up while it shows a slight change to wAGNR(7), 095104-3 Wu et al FIG. 1. (a)The schematic geometry of the wAGNR(5) under 7% strain, in which gray and white balls denote C and H atoms, respectively. (b) The bandstructure and the density of states (DOSs) of the p-orbital for C atoms in the wAGNR(5). (c) The bandstructure and the DOSs of the p-orbital for C atoms in the wAGNR(6). (d) The bandstructure and the DOSs of the p-orbital for C atoms in the wAGNR(7). (e) The change of the band gap for wAGNRs with the strain increased
Summary
The electronic structure and transport properties of graphene can be strongly altered by ripple or protuberance. The influence of the wrinkle on the quasi-1D nanomaterials are investigated to the composite of AGNRs and single walled carbon nanotubes (SWCNTs). This system can be formed by two wAGNRs joined with two AGNRs, where two wrinkled ripples are regarded as the connection in parallel. The fullerene could be encapsulated into a single wall carbon nanotube (SWCNT) to form the peapod system, which could result in unusual properties.[19] this work will investigate the electronic structures and transport properties of the second system filled with fullerene C20
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
