Significant band-gap opening in graphene and Pd-doped graphene via the adsorption of ionized methane

First-principles calculations are performed to study the adsorptions of ionized methane (i.e., CHn+ (n = 3,4) fragments) on pristine graphene (G-CHn+) and Pd-doped graphene (G/Pd-CHn+). Remarkably, CH3+ adsorption induces significant band-gap for both systems, while it is absent in the cases of both CH4+ and CH3 adsorptions. The charge-induced gaps are found to be about 665 meV and 401 meV for G-CH3+ and G/Pd-CH3+ systems, respectively. Promisingly, the Pd-doped graphene with CH3+ adsorption not only achieves a significant band-gap at Dirac point, but also retains nearly linear dispersion near the Fermi level. Both hole effect and localized electron hybridization mediate the band-gap opening. Within DFT + U scheme, coulomb-correction dependences of band-gap, Fermi velocity and effective mass of carriers are handled for the Pd-doped graphene with CH3+ adsorption. These results may be interesting for exploring the applications of graphene in band-gap engineering and gaseous ionization detectors.