The Band-Gap Modulation of Graphyne Nanoribbons by Edge Quantum Entrapment.

Yonghui Liu,Yongli Huang,Maolin Bo,Chang Sun

doi:10.3390/nano8020092

Yonghui Liu, Yongli Huang + Show 2 more

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https://doi.org/10.3390/nano8020092

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Abstract

Using ab initio calculation coupled with the bond-order-length-strength (BOLS) approximation, we investigate the configurations and electronic properties of (α, β)-graphyne nanoribbons (GYNRs) with armchair (AGYNRs) and zigzag (ZGYNRs) edges. Our investigation shows that the armchair-edged β-GYNRs and all α-GYNRs are semiconductors with suitable band-gaps, and that their band-gaps increase as the widths of nanoribbons decrease; on the other hand, zigzag-edged β-GYNRs appear to be zero-band-gap materials. Observation results suggest that (i) atomic undercoordination shortens and stiffens the C–C bond, which contributes to the Hamiltonian and hence widens the band-gap intrinsically; (ii) zigzag-edged β-GYNRs lack a band-gap due to the edge-undercoordinated atoms lacking the energy to open the β-graphyne gap; and (iii) the edge-undercoordination of atoms occurs during charge entrapment.

Highlights

Carbon, the element most responsible for life on earth, has been proposed as a candidate material for emerging electronics [1,2]
That edge-undercoordinated atoms induce size-dependence size-dependence in graphyne nanoribbons (GYNRs), the band-gaps of GYNRs, we obtain the of band-gap energieswith of several
The band-gaps of zigzag-edged β-GYNRs are all zero, since largertheir thanedge-undercoordinated that of the monolayeratoms (α, β)-graphyne with values of 0.51 and 0.00 eV, respectively, since lack the energy to open the gap of β-graphyne

Summary

Introduction

The element most responsible for life on earth, has been proposed as a candidate material for emerging electronics [1,2]. Much theoretical research has been conducted on the electronic properties of graphyne and its family. This exciting experimental progress has and raised synthesizing and progress stimulated much theoretical on its of graphyne itshopes family.of This exciting graphyne experimental has raised hopes ofresearch synthesizing properties,and including its band-gap [20,21], charge mobility [16], and lithium-storage capacity [20,21],. [22,23], graphyne stimulated much theoretical research on its properties, including its band-gap as well mobility as those of related. The potential properties of GYNRs would be an interesting scientific subject In this thispresentation, presentation, employ ab initio calculation and order-length-strength bond order-length-strength (BOLS).

Principles

Calculations and Experimental Details

Optimized

Edge-Atomic-Charge

A Acomparison and the the BOLS-prediction

Conclusions