Linear Band-Gap Modulation of Graphane Nanoribbons under Uniaxial Elastic Strain: A Density Functional Theory Study

摘要

The band-gap modulation of graphane nanoribbons under uniaxial elastic strain is investigated with the density functional theory method. Our results predict that the band gap of graphane nanoribbons can be tuned linearly with strain regardless of their widths or edge structures. The band gap increases remarkably from 2.49 to 4.11 eV and 2.04 to 4.21 eV for 13-armchair and 6-zigzag graphane nanoribbons when the strain changes from —10.0% to 10.0%, respectively. Moreover, the band gap of the graphane nanoribbon is more sensitive to the compressive than tensile deformation, which mainly originates from the shift of its valence band edge under strain. Our results imply the great potential of graphane nanoribbons in the pressure sensor and optical electronics applications at nanoscale.