Electronic States at the Graphene–Hexagonal Boron Nitride Zigzag Interface

Drost, Robert; Uppstu, Andreas; Schulz, Fabian; Hämäläinen, Sampsa K.; Ervasti, Mikko M.; Harju, Ari; Liljeroth, Peter

doi:10.1021/nl501895h

Cited by 81 publications

(109 citation statements)

References 39 publications

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“…High-resolution scanning tunneling microscopy images showed that zigzag interfaces are preferably formed [3,5]. A number of very recent experiments have observed that in these zigzag boundaries between graphene and h-BN domains, novel interfacial electronic states appear [6][7][8], thus confirming early theoretical predictions [9][10][11][12][13][14][15][16].…”

Section: Introductionsupporting

confidence: 63%

Electromechanical response at polar zigzag boundaries in hybrid monolayers

Martinez-Gordillo

Pruneda

2015

Phys. Rev. B

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First-principles calculations are used to demonstrate electromechanical control of charge and spin at zigzagedged interfaces between graphene and boron-nitride domains in hybrid monolayers. We show how, through a direct piezoelectric effect, the interfacial bound charges and associated electric fields can be tuned by application of an external mechanical force (stress) on the system. This results in mechanical control of the edge magnetization (piezomagnetic effect), and the possibility to transform a semiconducting heterostructure into a half-metal. The inverse effect (application of an external electric field to induce a mechanical deformation) goes together with a magnetoelectric response, which under ideal conditions we estimate to be comparable to that of prototypical Cr 2 O 3 . These effects originate from the magnetic properties of graphene's zigzag edges and the dielectric properties of the boron-nitride domain, and can also be expected in any other coplanar heterostructures with polar discontinuities.

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Section: Introductionsupporting

confidence: 63%

Electromechanical response at polar zigzag boundaries in hybrid monolayers

Martinez-Gordillo

Pruneda

2015

Phys. Rev. B

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“…In addition, their electronic properties and activities are strongly dependent on their crystallographic orientations and feature sizes. 29,36 In order to address this issue, we have Table S1 in the supporting information present the Mulliken charge distributions of important atoms in the C-N interfaces of G/BN nanoribbons with different sizes, as well as the important structural parameters, charge transfers from nanoribbons to O 2 molecules, and the binding energies (eV) of the chemisorption of O 2 on these materials. The gas phase O 2 used in this study is in its triplet state.…”

Section: Resultsmentioning

confidence: 99%

In-plane graphene/boron-nitride heterostructures as an efficient metal-free electrocatalyst for the oxygen reduction reaction

Sun

et al. 2016

Nanoscale

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. (2016). In-plane graphene/boron-nitride heterostructures as an efficient metal-free electrocatalyst for the oxygen reduction reaction. Nanoscale, 8 (29), 14084-14091. In-plane graphene/boron-nitride heterostructures as an efficient metalfree electrocatalyst for the oxygen reduction reaction AbstractExploiting metal-free catalysts for the oxygen reduction reaction (ORR) and understanding their catalytic mechanisms are vital for the development of fuel cells (FCs). Our study has demonstrated that in-plane heterostructures of graphene and boron nitride (G/BN) can serve as an efficient metal-free catalyst for the ORR, in which the C-N interfaces of G/BN heterostructures act as reactive sites. The formation of water at the heterointerface is both energetically and kinetically favorable via a four-electron pathway. Moreover, the water formed can be easily released from the heterointerface, and the catalytically active sites can be regenerated for the next cycle. Since G/BN heterostructures with controlled domain sizes have been successfully synthesized in recent reports (e.g. Nat. Nanotechnol., 2013, 8, 119), our results highlight the great potential of such heterostructures as a promising metal-free catalyst for the ORR in FCs. Exploiting metal-free catalysts for the oxygen reduction reaction (ORR) and understanding their catalytic mechanisms are vital for the development of fuel cells (FCs). Our study has demonstrated that in-plane heterostructures of graphene and boron nitride (G/BN) can serve as an efficient metal-free catalyst for the ORR, in which the C-N interfaces of G/BN heterostructures act as reactive sites. The formation of water at the heterointerface is both energetically and kinetically favorable via a four-electron pathway. Moreover, the water formed can be easily released from the heterointerface, and the catalytically active site s can be regenerated for the next cycle. Since G/BN heterostructures with controlled domain sizes have been successfully synthesized in recent reports (e.g. Nat. Nanotechnol., 2013, 8, 119), our results highlight the great potential of such heterostructures as a promising metal-free catalyst for ORR in FCs.

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“…Since both 2D constituents have been synthesized already [17], earlier growth studies [14,18,19] and present theoretical analysis of energetics and stability let us expect that these SL composite structures with sharp boundaries can readily be produced [20][21][22][23][24] and remain stable in diverse applications.…”

Section: Introductionmentioning

confidence: 99%

Planar heterostructures of single-layer transition metal dichalcogenides: Composite structures, Schottky junctions, tunneling barriers, and half metals

2017

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Planar composite structures formed from the stripes of transition metal dichalcogenides joined commensurately along their zigzag or armchair edges can attain different states in a two-dimensional (2D), single-layer, such as a half metal, 2D or one-dimensional (1D) nonmagnetic metal and semiconductor. Widening of stripes induces metal-insulator transition through the confinements of electronic states to adjacent stripes, that results in the metalsemiconductor junction with a well-defined band lineup. Linear bending of the band edges of the semiconductor to form a Schottky barrier at the boundary between the metal and semiconductor is revealed. Unexpectedly, strictly 1D metallic states develop in a 2D system along the boundaries between stripes, which pins the Fermi level. Through the δ doping of a narrow metallic stripe one attains a nanowire in the 2D semiconducting sheet or narrow band semiconductor. A diverse combination of constituent stripes in either periodically repeating or finite-size heterostructures can acquire critical fundamental features and offer device capacities, such as Schottky junctions, nanocapacitors, resonant tunneling double barriers, and spin valves. These predictions are obtained from first-principles calculations performed in the framework of density functional theory.

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Electronic States at the Graphene–Hexagonal Boron Nitride Zigzag Interface

Cited by 81 publications

References 39 publications

Electromechanical response at polar zigzag boundaries in hybrid monolayers

Electromechanical response at polar zigzag boundaries in hybrid monolayers

In-plane graphene/boron-nitride heterostructures as an efficient metal-free electrocatalyst for the oxygen reduction reaction

Planar heterostructures of single-layer transition metal dichalcogenides: Composite structures, Schottky junctions, tunneling barriers, and half metals

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