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

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 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.

Applied Physics Letters 2011

References in corpus (3)

• Electric Field Effect in Atomically Thin Carbon Films
• Energy Gaps in Graphene Nanoribbons
• Effect of Edge Roughness on Electronic Transport in Graphene Nanoribbon Channel Metal Oxide Semiconductor Field-Effect Transistors

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