The Band-Gap Modulation of Graphyne Nanoribbons by Edge Quantum Entrapment.
Nanomaterials (Basel)
; 8(2)2018 Feb 07.
Article
em En
| MEDLINE
| ID: mdl-29414901
ABSTRACT
Using ab initio calculation coupled with the bond-order-length-strength (BOLS) approximation, we investigate the configurations and electronic properties of (α, ß)-graphyne nanoribbons (GYNRs) with armchair (AGYNRs) and zigzag (ZGYNRs) edges. Our investigation shows that the armchair-edged ß-GYNRs and all α-GYNRs are semiconductors with suitable band-gaps, and that their band-gaps increase as the widths of nanoribbons decrease; on the other hand, zigzag-edged ß-GYNRs appear to be zero-band-gap materials. Observation results suggest that (i) atomic undercoordination shortens and stiffens the C-C bond, which contributes to the Hamiltonian and hence widens the band-gap intrinsically; (ii) zigzag-edged ß-GYNRs lack a band-gap due to the edge-undercoordinated atoms lacking the energy to open the ß-graphyne gap; and (iii) the edge-undercoordination of atoms occurs during charge entrapment.
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Base de dados:
MEDLINE
Idioma:
En
Revista:
Nanomaterials (Basel)
Ano de publicação:
2018
Tipo de documento:
Article
País de afiliação:
China