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- W773699788 abstract "With the aid of ab-initio calculations, we have studied the effect ofhydrogen functionalization ongraphene. This new material, theoretically predicted in 2007 [1] andsynthesized in 2008 [2], is known with the name 'graphane'.We have investigated the effect of hydrogen also on silicon and germanium basedcounterparts of graphene,polysilane and polygermyne monolayers. Our main objective of this study is tounderstand the effectof hydrogen in the optical absorption spectra and in the electronicaffinity of suchsystems, in view oftheir possible application in photovoltaic and optoelectronic devices. Beingthe optical absorption spectrum and the electron affinity excitedstate propertiesof materials, we go beyond standard density-functional theory (DFT)calculations byintroducing quasi-particle and excitonic effects within GW and Bethe Salpeterapproaches. We show that upon H functionalization, graphene undergoesa metal-insulator transition, with an opening of an electronic gap at Gamma of about 6 eV. Theelectron affinity stays positive, at oddwith hydrogen covered diamond surfaces. A smaller opening of a gap is observed in silicon and germanium 2-D counterparts, making these materials eligible foroptoelectronic applications.[1] J.O. Sofo, A.S. Chaudhari, and G.D. Barber, Phys. Rev. B 75, 153401 (2007)[2] D.C. Elias, R.R. Nair, T.M.G. Mohiuddin, S.V. Morozov, P.Blake,M.P., A.C. Ferrari, D.W. Boukhvalov, M.I. Katsnelson, A.K. Geim, and K.S. Novoselov, Science 323, 610 (2009); S.Ryu, M.Y. Han, J.Maultzsch, T.F. Heinz,P.Kim, M.L. Steigerwald, and L.E. Brus Nanoletters 8, 4597 (2008)." @default.
- W773699788 created "2016-06-24" @default.
- W773699788 creator A5051599835 @default.
- W773699788 date "2011-01-01" @default.
- W773699788 modified "2023-09-23" @default.
- W773699788 title "Electronic and optical properties of graphane and related 2-D systems" @default.
- W773699788 hasPublicationYear "2011" @default.
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