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While halogenation of graphene presents a fascinating avenue to theconstruction of a chemically and physically diverse class of systems, theirapplication in photovoltaics has been hindered by often prohibitively largeoptical gaps. Herein we study the effects of partial bromination andchlorination on the structure and optoelectronic properties of both graphaneand fluorographene. We find brominated and chlorinated fluorographenederivatives to be as stable as graphane making them likely to be durable evenat elevated temperatures. A detailed investigation of the systems bandstructure reveals significant 1D localization of the charge carriers as well asstrongly electron-hole asymmetric effective masses. Lastly using $G_0W_0$ andBSE, we investigate the optical adsorption spectra of the aforementionedmaterials whose first adsorption peak is shown to lie close to the optimal peakposition for photovoltaic applications ($\approx 1.5$ eV).

Strong 1D localization and highly anisotropic electron-hole masses in heavy-halogen functionalized graphenes