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Electronic Structure and Optical Absorption of Fluorographene

Published online by Cambridge University Press:  23 June 2011

Yufeng Liang  and
Li Yang
Yufeng Liang
Affiliation:
Department of Physics, Washington University in St. Louis, One Brookings Drive, St. Louis, MO 63130, USA
Li Yang
Affiliation:
Department of Physics, Washington University in St. Louis, One Brookings Drive, St. Louis, MO 63130, USA
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Abstract

A first-principles study on the quasiparticles energy and optical absorption spectrum of fluorographene is presented by employing the GW + Bethe-Salpeter Equation (BSE) method with many-electron effects included. The calculated band gap is increased from 3.0 eV to 7.3 eV by the GW approximation. Moreover, the optical absorption spectrum of fluorographene is dominated by enhanced excitonic effects. The prominent absorption peak is dictated by bright resonant excitons around 9.0 eV that exhibit a strong charge transfer character, shedding light on the exciton condensation and relevant optoelectronic applications. At the same time, the lowest-lying exciton at 3.8 eV with a binding energy of 3.5 eV is identified, which gives rise to explanation of the recent ultraviolet photoluminescence experiment.

Keywords

electronic structureoptical propertiesC
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1370: Symposium YY – Computational Semiconductor Materials Science , 2011 , mrss11-1370-yy04-02
Copyright
Copyright © Materials Research Society 2011

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