Abstract
We apply density functional theory to study the optical properties of armchair graphene nanoribbons (AGNRs) functionalized from both edge and surface employing quasiparticle corrections and many body, that is, electron−hole, interactions. The variation in band gaps is scrutinized in terms of bonding character and the localization of wave functions. We have determined the family and functionalization dependence of quasiparticle correction, absorption spectrum, exciton binding strength, and its wave function’s spatial characteristics. In particular, all the excitons exhibit non-Frenkel character that results from the interplay among the extended π electron states and weakly screened columbic interactions. The functionalized AGNRs hold promising potential in optoelectronic applications.
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