Chemical Physics Letters, Vol.663, 79-83, 2016
Defect-induced Raman spectroscopy in single-layer graphene with boron and nitrogen substitutional defects by theoretical investigation
Although advances in heteroatom incorporation into the single-layer graphene lattice resulted in films with large carrier densities, careful characterization by Raman spectroscopy is important for assessment of the material's quality. We investigated theoretically I(D)/I(D') Raman intensity ratios induced by B- and N- substitutional doping, demonstrated to be consistent with measurements. Calculated Fermi level shifts showed that for a moderate doping density results are comparable to electrolyte gating, while analytical analysis of the electron-defect scattering provided insight into changes of cross-sections. Effects of doping density on the D band intensity and broadening were quantified, and will assist in graphene characterization. (C) 2016 Published by Elsevier B.V.