Journal
APPLIED PHYSICS LETTERS
Volume 98, Issue 17, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3583507
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Funding
- Natural Science Foundation of China (NSFC) [10834011]
- MOST 973 projects of China [2011CB932700, 2011CB921702]
- Shanghai Supercomputer Center
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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 Gamma 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. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3583507]
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