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We report on the configurations and electronic properties of graphyne andgraphdiyne nanoribbons with armchair and zigzag edges investigated with firstprinciples calculations. Our results show that all the nanoribbons aresemiconductors with suitable band gaps similar to silicon. And their band gapsdecrease as widths of nanoribbons increase. We also find that the band gap isat the Gamma point for all graphdiyne ribbons and it is at the X point for allgraphyne ribbons. Of particular interest, the band gap of zigzag graphynenanoribbons show a unique step effect as the width increases. This property isgood for tuning of the energy band gap, as in a certain range of the ribbonwidth, the energy gap remains constant and in reality the edge cannot be asneat as that in a theoretic model.

Graphyne- and Graphdiyne-based Nanoribbons: Density Functional Theory Calculations of Electronic Structures