AMBIENTUM BIOETHICA BIOLOGIA CHEMIA DIGITALIA DRAMATICA EDUCATIO ARTIS GYMNAST. ENGINEERING EPHEMERIDES EUROPAEA GEOGRAPHIA GEOLOGIA HISTORIA HISTORIA ARTIUM INFORMATICA IURISPRUDENTIA MATHEMATICA MUSICA NEGOTIA OECONOMICA PHILOLOGIA PHILOSOPHIA PHYSICA POLITICA PSYCHOLOGIA-PAEDAGOGIA SOCIOLOGIA THEOLOGIA CATHOLICA THEOLOGIA CATHOLICA LATIN THEOLOGIA GR.-CATH. VARAD THEOLOGIA ORTHODOXA THEOLOGIA REF. TRANSYLVAN
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STUDIA CHEMIA - Issue no. 1 / 2016 | |||||||
Article: |
BAND GAP MODULATION OF GRAPHENE AND GRAPHYNE VIA TETRACYANOETHYLENE ADSORPTION. Authors: . |
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Abstract:
Adsorption of tetracyanoethylene molecule on graphene and graphyne was investigated in view of finding an effective way to control their electronic properties. The electronic properties of graphene, α-, β- and γ- graphyne were studied by using the density functional theory. The binding energy, equilibrium adsorption distance, amount of charge transfer, electronic band structure, and density of states were calculated. The small adsorption energy and large adsorption distance identified physisorption of tetracyanoethylene molecule on graphene and graphyne sheets. It was found that charge is transferred from sheets to tetracyanoethylene molecule. In the presence of this acceptor molecule, the graphene and α-, β- and γ-graphynes, with semimetallic properties, show semiconducting behaviour. The tetracyanoethylene molecule has no considerable effect on the semiconducting property of γ-graphyne. Our results reveal that adsorption of organic molecules, such as tetracyanoethylene, is a proper method to open a band gap in graphene and graphyne. Keywords: Organic molecule, Graphene, Graphyne, Band gap, Density functional theory.
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