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Tyrrell, EJ; Tomic, S
Publisher: ACS Publication
Languages: English
Types: Article

Classified by OpenAIRE into

arxiv: Physics::Chemical Physics, Physics::Atomic and Molecular Clusters
Controlled reduction of graphene oxide is an alternative and promising method to tune the electronic and optically active energy gap of this two-dimensional material in the energy range of the visible light spectrum. By means of ab initio calculations, based on hybrid density functional theory, that combine the Hartree–Fock method with the generalized gradient approximation (GGA), we investigated the electronic, optical, and radiative recombination properties of partially reduced graphene oxide, modelled as small islands of pristine graphene formed in an infinite sheet of graphene oxide. We predict that tuning of optically active gaps, in the wide range from ∼6.5 eV to ∼0.25 eV, followed by the electron radiative transition times in the range from ns to μs, can be effected by controlling the level of oxidization.
  • The results below are discovered through our pilot algorithms. Let us know how we are doing!

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    • (51) The factor of 1/4 comes from the Clebsch−Gordan coefficient in eq 5 when L = Lz = 1, je = 1/2, me = 1/2, jh = 3/2, and mh = 1.
    • (52) Additional calculations for the 1S(1e/)2nS(3h/)2 (n = 1, 2) states show that the relative error between exciton energies is a function of ac and as, but does not exceed 1%.
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