Graphyne- and graphdiyne-based nanoribbons: Density functional theory calculations of electronic structures
Year: 2011
Type: article
Abstract: We report on the configurations and electronic properties of graphyne and graphdiyne nanoribbons with armchair and zigzag edges investigated with first principles calculations. Our results show that all the nanoribbons are semiconductors with suitable band gaps similar to silicon. And their band gaps decrease as widths of nanoribbons increase. We also find that the band gap is at the Γ point for all graphdiyne ribbons and it is at the X point for all graphyne ribbons. Of particular interest, the band gap of zigzag graphyne nanoribbons show a unique “step effect” as the width increases. This property is good for tuning of the energy band gap, as in a certain range of the ribbon width, the energy gap remains constant and in reality the edge cannot be as neat as that in a theoretic model.
Source: Applied Physics Letters
DOI: 10.1063/1.3583507
Authors: L. D. Pan, L. Z. Zhang, B. Q. Song, S. X. Du, H.-J. Gao
Institutions: Chinese Academy of Sciences, Institute of Physics
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1981897786