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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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Article information


Submitted
26 Jul 2016
Accepted
18 Aug 2016
First published
05 Sep 2016

This article is Open Access

Phys. Chem. Chem. Phys., 2016,18, 25629-25636
Article type
Paper

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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