The synergistic regulation effect on the structure and electronic properties of graphene by methane plasma, Stone-Wales defect and equibiaxial strain.

The synergistic regulation effects on the structure and electronic properties of graphene by methane plasma, Stone-Wales defect and equibiaxial strain has been investigated. It is found that the graphene containing Stone-Wales defect (SWG77) has metallicity, when surface adsorbing a CH 3 +ion, CH 3 +@SWG77 is a semiconductor with 0.339 eV indirect band gap. The stress-strain curve results indicate that adsorbing different plasma fragments in methane may influence to varying degrees on the ultimate strain of the SWG77 system. The hole mobility has an enhanced tendency as the tensile strain increases for the CH 3 +@SWG77 system. In addition, the hole mobilities seem to reach saturation when applied equibiaxial strain increase to 2 % or larger. Applying equibiaxial strain on the system substrate, the band gaps of CH 3 +@ SWG77 and 2CH 3 +@ SWG77 systems are almost unaffected. In addition, the concentration of CH 3 + ion has a certain effect on the light absorption coefficient, reflectivity, and energy loss of the SWG77 system in the visible light region (1.62 eV–3.11 eV) and ultraviolet regions (3.11 eV–5.50 eV). Therefore, defect graphene with appropriate carrier mobility and band gap may be designed by adjusting the equiaxial strain and methyl concentration, which provides useful theoretical support for the development of optical electrical multifunctional electronic devices based on graphene, and is conducive to promoting the application of graphene materials in the field of band gap engineering. [Display omitted] • The types of plasma fragments in the methane can affect the ultimate strain of the SWG77 system in varying extents. • The hole mobility has an enhanced tendency as the tensile strain increases for the CH 3 +@SWG77 system. • The concentration of CH 3 + ion has a certain effect on the electronic structure and optic properties of SWG77. • Defect graphene may be designed by adjusting the equiaxial strain and methyl concentration. [ABSTRACT FROM AUTHOR]