Electronic properties of armchair graphene nanoribbons

Electronic properties of armchair graphene nanoribbons

We have studied the electronic properties of Hydrogen and Oxygen (OH group) terminated Armchair graphene nanoribbons (AGNR) by using density-functional (B3LYP) method implemented in Gaussian code. We observe the effect of oxygen on HOMO-LUMO gap and electron density of H and OH terminated AGNR. The...

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Hauptverfasser: Bhojani, Amit K., Soni, Himadri R., Jha, Prafulla K.
Format: Tagungsbericht
Sprache:eng
Schlagworte:
Electron density
Graphene
Molecular orbitals
Nanoribbons
Oxygen
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Zusammenfassung:We have studied the electronic properties of Hydrogen and Oxygen (OH group) terminated Armchair graphene nanoribbons (AGNR) by using density-functional (B3LYP) method implemented in Gaussian code. We observe the effect of oxygen on HOMO-LUMO gap and electron density of H and OH terminated AGNR. The HOMO-LUMO calculation shows the change in molecular orbit and reduction in the band gap of the compound. The electron density plots show the drastically changed electron density in the presence of oxygen terminated graphene nanoribbons.
ISSN:0094-243X
1551-7616
DOI:10.1063/5.0017097