Conductance gap induced by orbital symmetry mismatch in inhomogeneous hydrogen-terminated zigzag graphene nanoribbons

Chen, Tong; Wang, Lingling; Zhang, Xianghua; Luo, Kai-Wu; Li, Quan

doi:10.1016/j.orgel.2015.07.041

Cited by 5 publications

(4 citation statements)

References 39 publications

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“…In fact, a consistent behavior can be observed in a ZGNR with a similar heterogeneous hydrogen passivation: a H1−H2 heterostructure exhibits large transmission gaps despite a small or vanishing electronic band gap. 16 This is in agreement with the results recently reported by other authors 39 by means of DFT calculations. The Z2 ribbon is also metallic, but it exhibits a qualitatively different band structure, lacking metallic edges and particle-hole symmetry.…”

Section: ■ Transport Properties: Effects Of Disordersupporting

confidence: 92%

Controlling Electronic Structure and Transport Properties of Zigzag Graphene Nanoribbons by Edge Functionalization with Fluorine

et al. 2015

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In this work, we report a detailed study of the electronic structure and transport properties of mono- and difluorinated edges of zigzag graphene nanoribbons (ZGNR) using density functional theory (DFT). The calculated formation energies at 0 K indicate that the stability of the nanoribbons increases with the increase in the concentration of difluorinated edge C atoms along with an interesting variation of the energy gaps between 0.0 to 0.66 eV depending on the concentration. This gives a possibility of tuning the band gaps by controlling the concentration of F for terminating the edges of the nanoribbons. The DFT results have been reproduced by density functional tight binding method. Using the nonequilibrium Green functional method, we have calculated the transmission coefficients of several mono- and difluorinated ZGNR as a function of unit cell size and degree of homogeneous disorder caused by the random placement of mono and difluorinated C atoms at the edges.

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Section: ■ Transport Properties: Effects Of Disordersupporting

confidence: 92%

Controlling Electronic Structure and Transport Properties of Zigzag Graphene Nanoribbons by Edge Functionalization with Fluorine

et al. 2015

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“…The one-dimensional quantum confinement overcomes the zero-gap semiconductor nature of graphene bringing up the possibility to induce a gap that is requested in many conventional electronic devices. The electronic properties of this nanometer scale carbon system depends strongly on its size and edge type [2,3,[7][8][9][10][11][12][14][15][16][17]. Armchair and zigzag are two types of edges, with 30 • degree difference in their cutting direction, and are the most frequently considered in the study of graphene ribbons, although other types of terminations exist due to edge reconstruction, which have been demonstrated experimentally [18][19][20][21][22].…”

Section: Introductionmentioning

confidence: 97%

Gap opening in graphene nanoribbons by application of simple shear strain and in-plane electric field

Bandeira

Costa

Chaves

et al. 2020

J. Phys.: Condens. Matter

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The effects of shear strain and applied in plane electric field on the electronic properties of monolayer graphene nanoribbons (GNRs) are theoretically investigated. Band structures and the probability densities are calculated within the tight-binding model and the mechanical stresses submitted to the GNRs are taken into account by using the theory of linear elasticity with joint modifications in the elongation of the nearest-neighbor vectors and the modification of the hopping parameters. The energy gaps for specific widths of (semiconducting) armchair nanoribbons are verified also in the presence of either strain or field, whereas zigzag nanoribbons are metallic for any value of strain and exhibit a small gap for any value of field. However, our results demonstrate that when both strain and electric field are combined, a significant energy gap is always observed in the band structure, for any width or edge type of the ribbon. Moreover, the obtained total wave function is asymmetric along the ribbon width due to the applied electric field that pushes the electrons to one side of the ribbon and, under shear strain, a peak at the center of the ribbon in the spatial distribution is also observed owing to the preferable localization around the almost undeformed carbon bonds at ribbon center.

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“…These properties have potential applications in electronic devices. Chen et al 47,48 investigated the effect of variations in width. However, there has been little study so far into the combination of planar heterostructures for edges with different atomic passivation and varying scattering region lengths regulating the transport performance of Q1D G-BPN-G based nanodevices.…”

Section: Introductionmentioning

confidence: 99%

Theoretical insight into the intrinsic electronic transport properties of graphene–biphenylene–graphene nanosheets and nanoribbons: a first-principles study

et al. 2023

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Conductance gap induced by orbital symmetry mismatch in inhomogeneous hydrogen-terminated zigzag graphene nanoribbons

Cited by 5 publications

References 39 publications

Controlling Electronic Structure and Transport Properties of Zigzag Graphene Nanoribbons by Edge Functionalization with Fluorine

Controlling Electronic Structure and Transport Properties of Zigzag Graphene Nanoribbons by Edge Functionalization with Fluorine

Gap opening in graphene nanoribbons by application of simple shear strain and in-plane electric field

Theoretical insight into the intrinsic electronic transport properties of graphene–biphenylene–graphene nanosheets and nanoribbons: a first-principles study

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