We present a multiscale ab initio study of electronic and transport properties of two-dimensional graphene after epoxide functionalization via ozone treatment. The orbital rehybridization induced by the epoxide groups triggers a strong intervalley scattering and changes dramatically the conduction properties of graphene. By varying the coverage density of epoxide defects from 0.1 to 4%, charge conduction can be tuned from a diffusive to a strongly localized regime, with localization lengths down to a few nanometers long. Experimental results supporting the interpretation as a metal-insulator transition are also provided.
Leconte, N., Moser, J., Ordejón, P., Tao, H., Lherbier, A., Bachtold, A., Alsina, F., Sotomayor Torres, C. M., Charlier, J.-C., & Roche, S. (2010). Damaging graphene with ozone treatment: a chemically tunable metal-insulator transition. ACS Nano, 7, 4033-4038. https://hdl.handle.net/2078.5/247154 (Original work published 2010)