Expanding benzene to giant graphenes: towards molecular devices

Müller, Sibylle; Müllen, Kläus

doi:10.1098/rsta.2007.2026

Cited by 56 publications

(31 citation statements)

References 61 publications

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“…Modification of edges and systematic doping indeed change the electronic properties of GNRs and thus give new inroads in fine tuning of its band gap, controling the nature of the spin polarization [29,30,31,32]. Experimental progresses have enabled realization of such materials to a great extent [12,13,33,34,35,36]. In this letter, we focus on the effect of chemical doping on edge passivated ZGNRs.…”

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confidence: 99%

Intrinsic Half-Metallicity in Modified Graphene Nanoribbons

2009

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We perform first-principles calculations based on density functional theory to study quasi onedimensional edge-passivated (with hydrogen) zigzag graphene nanoribbons (ZGNRs) of various widths with chemical dopants, boron and nitrogen, keeping the whole system isoelectronic. Gradual increase in doping concentration takes the system finally to zigzag boron nitride nanoribbons (ZBNNRs). Our study reveals that, for all doping concentrations the systems stabilize in antiferromagnetic ground states. Doping concentrations and dopant positions regulate the electronic structure of the nanoribbons, exhibiting both semiconducting and half-metallic behaviors as a response to the external electric field. Interestingly, our results show that ZBNNRs with terminating polyacene unit exhibit half-metallicity irrespective of the ribbon width as well as applied electric field, opening a huge possibility in spintronics device applications.Nanomaterials of carbon, like nanotubes, fullerenes, etc., have been of great interest in condensed-matter and material science because of their novel low-dimensional properties [1,2]. Over past few decades, cutting edge research has been carried out for advanced device integration, exploring the electronic and mechanical properties of these systems. The recent addition in this journey is graphene: a strictly two-dimensional flat monolayer of carbon atoms tightly packed into a honeycomb lattice [3,4]. Since its innovation [5,6,7], it has made possible the understanding of various properties in two dimensions, by simple experiments and has opened up huge possibilities for electronic device fabrications [8,9,10]. A large number of theoretical and experimental groups all over the world have gathered on this two dimensional platform to search for the "plenty of room" at this reduced dimension [11].Electronic properties of low dimensional materials are mainly governed by their size and geometry. Recent experimental sophistications permit the preparation of finite size quasi one dimensional graphene, named as graphene nanoribbons (GNRs) of varying widths, either by cutting mechanically exfoliated graphenes and patterning by lithographic techniques [12,13] or by tuning the epitaxial growth of graphenes [14,15]. Different geometrical terminations of the graphene monolayer give rise to two different edge geometries of largely varying electronic properties, namely, zigzag and armchair graphene. Several theoretical models, e.g., tight-binding model within Schrodinger [16,17,18], Dirac formalism for mass less fermions [19,20,21], density functional theory (DFT) etc. have been applied to explore the electronic and band structure properties of GNRs. There exists a few many-body studies, exploring the electronic and magnetic properties of these systems [22,23].DFT studies suggest that, the anti-ferromagnetic quasi one-dimensional (1D) zigzag edge graphene nanoribbons (ZGNRs) show half-metallicity at a finite external elec- tric field across the ribbon width within both local density approximation (LDA) [24] and g...

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confidence: 99%

Intrinsic Half-Metallicity in Modified Graphene Nanoribbons

2009

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“…The interaction of bare graphene nanoribbons (GNRs) was investigated by ab initio density functional theory calculations with both the local density approximation (LDA) and the generalized gradient approximation (GGA) [105]. Remarkably, two bare 8-GNRs with zigzag-shaped edges are predicted to form an (8,8) armchair single-wall SWCNT without any obvious activation barrier. A possible route to control the growth of specific types SWCNT via the interaction of GNRs is suggested.…”

Section: Applicationsmentioning

confidence: 99%

“…Despite the fact that graphene was discovered recently, its structure, properties and applications have already been generalized in a series of monographs [3][4][5][6] and reviews [7][8][9][10] (among which we note an excellent work of Mullen on graphenes as potential material for electronics [11]). Various patents are dedicated to obtaining graphenes [12][13][14].…”

Section: Introductionmentioning

confidence: 99%

Graphenes, One of the Hottest Areas in the Nanotechnology: Attention of Chemists is Needed

Kharissova¹,

Kharisov²

2008

TOICJ

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“…A classical example is the model molecule hexa-peri-hexabenzocoronene in which an increase in the number of fused benzene rings improves the charge mobility of the material. [35] This approach indicates the controlled synthesis of extended molecules similar in structure and properties to graphene. [36] A second common approach is the induction of internal order to form ordered supramolecular aggregates as columnar liquid crystals.…”

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confidence: 99%

Hexaazatriphenylene (HAT) versus tri‐HAT: The Bigger the Better?

Juárez

Oliva

Ramos

et al. 2011

Chemistry A European J

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A new hexaazatriphenylene (HAT) derivative formed by the fusion of three HAT units has been prepared and its electronic and molecular structures have been fully characterized by optical and vibrational Raman spectroscopy, electrochemistry, solid-state UV and inverse photoemission spectroscopy (UPS and IPES), and by quantum-chemical calculations. A comparative HAT versus tri-HAT study was performed. The fusion of three HAT molecules causes modifications in the optical and electrochemical properties consistent with enhanced π-electron delocalization attained in a bigger planar core. Such combined experimental and theoretical studies are useful to balance chemical design with supramolecular engineering directed to find enhanced characteristics for new organic semiconductor applications.

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Expanding benzene to giant graphenes: towards molecular devices

Cited by 56 publications

References 61 publications

Intrinsic Half-Metallicity in Modified Graphene Nanoribbons

Intrinsic Half-Metallicity in Modified Graphene Nanoribbons

Graphenes, One of the Hottest Areas in the Nanotechnology: Attention of Chemists is Needed

Hexaazatriphenylene (HAT) versus tri‐HAT: The Bigger the Better?

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