Speaker
Description
Graphyne and graphene are two allotropes of carbon. Both are bidimensional materials but they have different electronic properties. We have performed spin polarized first principles calculations to study the doping effects on the electronic and structural properties of graphene and graphyne. Graphene layers have been modeled using the 4x4 periodic supercells. Vacancies and Stone Wales defects were considered. Different geometries of graphyne were considered. Calculations have been done within the periodic density functional theory as implemented in PWscf code of the Quantum Espresso package.A substitutional doping is explored considering Mn atoms. Results show that Mn atoms induces electronic states in Fermi level in both, graphene and graphyne hexagonal systems.
Reference
Li, Z., Smeu, M., Rives, A. et al. Towards graphyne molecular electronics. Nat Commun 6, 6321 (2015). https://doi.org/10.1038/ncomms7321
This work was supported by
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| Keywords | DFT, Graphyne, graphene |
|---|---|
| Author approval | I confirm |
| Author will attend | I confirm |