Electronic property and charge carrier mobility of extended nanowires built from narrow graphene nanoribbon and atomic carbon chain

• The band gaps of the extended wires can be turned by the sizes and connections.
• The 1D nanowires are good candidates of transport materials with high charge carrier mobility.
• The electron has higher mobility than the hole due to the distinct crystal orbital distribution.

This work presented theoretical studies on the extended nanowires constructed from narrow graphene nanoribbons and atomic carbon chains by using self-consistent field crystal orbital method based on density functional theory. The size and connection effects on geometrical structure, relative stability and electronic property of these one-dimensional (1D) nanowires have been addressed systemically and in details. It is found that the ratio of narrow graphene nanoribbons and CC units may be the key factor to the relative thermodynamic stability of these 1D wires based on the obtained Gibbs free energy. All the extended nanowires studied have a direct band gap according to the calculated electronic band structures. The obtained band gaps of the nanowires are in the range of 0.918–2.015 eV. These flexible band gaps imply the possibility to modulate the electronic properties of these extended wires by turning the sizes and connections. Furthermore, a quantitative relation between the band gap and the ratio of phenylene and CC units is obtained. Moreover, we calculate the charge carrier mobility of the extended nanowires based on the deformation potential theory and effective mass approach. The frontier crystal orbital analyses are performed to get a better understanding of the charge carrier mobility for the 1D nanowires with various sizes and connections.

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