Investigation of boron modified graphene nanostructures; optoelectronic properties of graphene nanoparticles and transport properties of graphene nanosheets

In this work we investigated optoelectronic properties of graphene nanoparticles and transport properties of graphene nanosheets and the consequences on these properties after modifications with boron atoms. Within the framework of density functional theory (DFT) several important optoelectronic quantities have been calculated for graphene nanoparticles: oxidation and reduction potentials, hole and electron reorganization energies, while thermally activated delayed fluorescence was assessed by calculations of energy separation between the lowest excited singlet (S1) and triplet (T1) state, Delta E(S-1 - T-1). Obtained results show that optoelectronic properties of graphene nanoparticles are significantly improved by the modification with boron atoms and that investigated structures can be considered as a promising organic light emitting diode (OLED) materials. Influence of boron atoms to charge and heat transport properties of graphene nanosheets was investigated as well, employing the self-consistent non-equilibrium Green's functions with DFT. On the other side it is shown that charge transport of graphene nanosheets is not influenced by the introduction of boron atoms, while influence to the phonon subsystem is minimal. (C) 2016 Elsevier Ltd. All rights reserved.