Magnetic Boron Nitride Nanoribbons with Tunable Electronic Properties

Barone, Verónica; Peralta, Juan E.

doi:10.1021/nl080745j

Cited by 331 publications

(317 citation statements)

References 32 publications

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“…Metallicity of heteroatomic zigzag nanoribbons has been investigated theoretically in recent years [25][26][27] , and it has been pointed out that such 1D metallic channels can undergo magnetic transitions and eventually become half-metallic. However, no connection with the intrinsic polarization of the parent materials and with the existence of finite electric fields 28 has been drawn yet.…”

Section: Resultsmentioning

confidence: 99%

“…This happens for heteroatomic honeycomb crystals such as BN and its functionalized derivatives, and for transition metal dichalcogenides, such as molybdenum disulfide. The existence of a polar discontinuity at the edges elucidates why metallicity can arise in honeycomb nanoribbons [25][26][27] or at inversion domain boundaries 36 . Second, we show that covalent atomic functionalizations, for example, with hydrogen or fluorine, can change the bulk polarization of a honeycomb lattice.…”

Section: Discussionmentioning

confidence: 99%

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Engineering polar discontinuities in honeycomb lattices

2014

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Unprecedented and fascinating phenomena have been recently observed at oxide interfaces between centrosymmetric cubic materials, where polar discontinuities can give rise to polarization charges and electric fields that drive a metal-insulator transition and the appearance of a two-dimensional electron gas. Lower-dimensional analogues are possible, and honeycomb lattices offer a fertile playground, thanks to their versatility and the extensive ongoing experimental efforts in graphene and related materials. Here we suggest different realistic pathways to engineer polar discontinuities in honeycomb lattices and support these suggestions with extensive first-principles calculations. Several approaches are discussed, based on (i) nanoribbons, where a polar discontinuity against the vacuum emerges, and (ii) functionalizations, where covalent ligands are used to engineer polar discontinuities by selective or total functionalization of the parent systems. All the cases considered have the potential to deliver innovative applications in ultra-thin and flexible solar-energy devices and in micro-and nano-electronics.

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Section: Resultsmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Engineering polar discontinuities in honeycomb lattices

2014

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“…Zigzag edges exemplify the importance of edge effects in honeycomb lattices. [26,49] Zigzag nanoribbons are expected to present a spin-polarized ground state characterized by an antiferromagnetic spin arrangement (AFM) with opposite spins at each edge. [50] The high spin state solution, with all spins ferromagnetically aligned (FM), is higher in energy than the AFM state by 10 meV/edge atom for a 1.8 nm wide ribbon.…”

Section: Zigzag Nanoribbonsmentioning

confidence: 99%

Lithium adsorption on zigzag graphene nanoribbons

Uthaisar

Barone

Peralta

2009

Journal of Applied Physics

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125

100

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We have studied the adsorption of Li atoms at the hollow sites of graphene nanoribbons (zigzag and armchair), graphene, and fullerenes by means of density functional theory calculations including local and semilocal functionals. The binding energy of a Li atom on armchair nanoribbons (of about 1.70 eV for LSDA and 1.20 eV for PBE) is comparable to the corresponding value in graphene (1.55 and 1.04 eV for LSDA and PBE, respectively). Notably, the interaction between Li and zigzag nanoribbons is much stronger. The binding energy of Li at the edges of zigzag nanoribbons is about 50% stronger than in graphene for the functionals studied here. While the charge transfer between the Li adatom and the zigzag nanoribbon significantly affects the magnetic properties of the latter providing an additional interaction mechanism that is not present in two-dimensional graphene or armchair nanoribbons, we find that the morphology of the edges, rather than magnetism, is responsible for the enhanced Li-nanoribbon interaction.

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“…Thus, instead of being a semimetal, BN honeycomb structure is a wide band-gap insulator with an energy gap of 4.64 eV. Soon after its synthesis, several studies on nanosheets 28 and nanoribbons [29][30][31][32] of BN have been reported.…”

Section: Introductionmentioning

confidence: 99%

Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations

Şahin

Cahangirov²,

Topsakal³

et al. 2009

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Using first-principles plane-wave calculations, we investigate two-dimensional ͑2D͒ honeycomb structure of group-IV elements and their binary compounds as well as the compounds of group III-V elements. Based on structure optimization and phonon-mode calculations, we determine that 22 different honeycomb materials are stable and correspond to local minima on the Born-Oppenheimer surface. We also find that all the binary compounds containing one of the first row elements, B, C, or N have planar stable structures. On the other hand, in the honeycomb structures of Si, Ge, and other binary compounds the alternating atoms of hexagons are buckled since the stability is maintained by puckering. For those honeycomb materials which were found stable, we calculated optimized structures, cohesive energies, phonon modes, electronic-band structures, effective cation and anion charges, and some elastic constants. The band gaps calculated within density functional theory using local density approximation are corrected by GW 0 method. Si and Ge in honeycomb structure are semimetal and have linear band crossing at the Fermi level which attributes massless Fermion character to charge carriers as in graphene. However, all binary compounds are found to be semiconductor with band gaps depending on the constituent atoms. We present a method to reveal elastic constants of 2D honeycomb structures from the strain energy and calculate the Poisson's ratio as well as in-plane stiffness values. Preliminary results show that the nearly lattice matched heterostructures of these compounds can offer alternatives for nanoscale electronic devices. Similar to those of the three-dimensional group-IV and group III-V compound semiconductors, one deduces interesting correlations among the calculated properties of present honeycomb structures.

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Magnetic Boron Nitride Nanoribbons with Tunable Electronic Properties

Cited by 331 publications

References 32 publications

Engineering polar discontinuities in honeycomb lattices

Engineering polar discontinuities in honeycomb lattices

Lithium adsorption on zigzag graphene nanoribbons

Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations

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