Origin of multiple band gap values in single width nanoribbons

Deterministic band gap in quasi-one-dimensional nanoribbons is prerequisite for their integrated functionalities in high-performance molecular-electronics based devices. However, multiple band gap values commonly observed in the same width of graphene nanoribbons fabricated in same slot of the experiments remains unresolved, and raise a critical concern over scalable production of pristine and/or hetero-structure nanoribbons with deterministic properties and functionalities for plethora of applications. Here, we show that a modification in the depth of potential wells in the periodic direction of a supercell on relative shifting of passivating atoms at the edges is the origin of multiple band gap values for the same width of nanoribbons in a crystallographic orientation, although they carry practically the same ground state energy. The results are similar when calculations are extended from planar graphene to buckled silicene nanoribbons. Thus, the findings facilitate tuning of the electronic properties of quasi-one-dimensional materials such as bio-molecular chains, organic and inorganic nanoribbons by performing edge engineering.

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