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Issue 36, 2016
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Strong 1D localization and highly anisotropic electron–hole masses in heavy-halogen functionalized graphenes

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Abstract

While halogenation of graphene presents a fascinating avenue to the construction of a chemically and physically diverse class of systems, their application in photovoltaics has been hindered by often prohibitively large optical gaps. Herein we study the effects of partial bromination and chlorination on the structure and optoelectronic properties of both graphane and fluorographene. We find brominated and chlorinated fluorographene derivatives to be as stable as graphane with a detailed investigation of the systems band structure revealing significant 1D localization of the charge carriers as well as strongly electron–hole asymmetric effective masses. Lastly using G0W0 and BSE, we investigate the optical adsorption spectra of the aforementioned materials whose first adsorption peak is shown to lie close to the optimal peak position for photovoltaic applications (≈1.5 eV).

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

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Publication details

The article was received on 26 Jul 2016, accepted on 18 Aug 2016 and first published on 05 Sep 2016


Article type: Paper
DOI: 10.1039/C6CP05188J
Citation: Phys. Chem. Chem. Phys., 2016,18, 25629-25636
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    Strong 1D localization and highly anisotropic electron–hole masses in heavy-halogen functionalized graphenes

    L. E. Marsoner Steinkasserer, A. Zarantonello and B. Paulus, Phys. Chem. Chem. Phys., 2016, 18, 25629
    DOI: 10.1039/C6CP05188J

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