First-principles study of strain-induced modulation of energy gaps of graphene/BN and BN bilayers

Zhong, Xiaoliang; Yap, Yoke Khin; Pandey, Ravindra; Karna, Shashi P.

doi:10.1103/physrevb.83.193403

Cited by 132 publications

(97 citation statements)

References 32 publications

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“…We find the bond lengths and the bond angles to be (2.29, 2.26 Å), (103.7°, 95.6°) which are in agreement with the previously reported values obtained at the PBE-DFT level of theory [22,23]. Likewise, calculations using the same modeling elements reproduced the structural and electronic properties of graphene-based systems [24][25][26][27], thereby showing accuracy and reliability of our computational model in describing 2D materials.…”

Section: Computational Detailssupporting

confidence: 90%

Phosphorene oxide: stability and electronic properties of a novel two-dimensional material

2015

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Phosphorene, the monolayer form of (black) phosphorus, was recently exfoliated from its bulk counterpart. Phosphorene oxide, by analogy to graphene oxide, is expected to have novel chemical and electronic properties, and may provide an alternative route to the synthesis of phosphorene. In this research, the physical and chemical properties of phosphorene oxide including its formation by oxygen adsorption on the bare phosphorene was investigated. Analysis of the phonon dispersion curves finds stoichiometric and non-stoichiometric oxide configurations to be stable at ambient conditions, thus suggesting that the oxygen adsorption may not degrade the phosphorene. The nature of the band gap of the oxides depends on the degree of functionalization of phosphorene; an indirect gap is predicted for the non-stoichiometric configurations, whereas a direct gap is predicted for the stoichiometric oxide. Application of mechanical strain or an external electric field leads to tunability of the band gap of the phosphorene oxide. In contrast to the case of the bare phosphorene, dependence of the diode-like asymmetric current-voltage response on the degree of stoichiometry is predicted for the phosphorene oxide.

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Section: Computational Detailssupporting

confidence: 90%

Phosphorene oxide: stability and electronic properties of a novel two-dimensional material

2015

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“…Thus, the hexagonal stacked configuration is predicted to be the most stable configuration for the multilayer GaN. This is in contrast to the case of the bilayers of graphene [33] and BN [34] where the Bernal stacking forms the ground state. On the other hand, both Bernal and rhombohedral stackings are stable for the trilayer graphene [35][36][37].…”

Section: Geometrymentioning

confidence: 86%

Stacking and electric field effects in atomically thin layers of GaN

Xu¹,

He²,

Pandey³

et al. 2013

J. Phys.: Condens. Matter

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Atomically thin layers of nitrides are a subject of interest due to their novel applications. In this paper, we focus on GaN multilayers, investigating their stability and the effects of stacking and electric fields on their electronic properties in the framework of density functional theory. Both bilayers and trilayers prefer a planar configuration rather than a buckled bulk-like configuration. The application of an external perpendicular electric field induces distinct stacking-dependent features in the electronic properties of nitride multilayers: the band gap of a monolayer does not change whereas that of a trilayer is significantly reduced. Such a stacking-dependent tunability of the band gap in the presence of an applied field suggests that multilayer GaN is a good candidate material for next generation devices at the nanoscale.

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“…With the parameters described above, we can reproduce the band structures of Ref. [11] and Ref. [19] where different equilibrium interlayer distances are used.…”

Section: Details Of Band Structure Calculationsmentioning

confidence: 99%

Interaction-induced metallic state in graphene on hexagonal boron nitride

Song

Yuan

et al. 2016

Phys. Rev. B

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The Coulomb interaction is widely known to enhance the effective mass of interacting particles and therefore tends to favor a localized state at commensurate filling. Here, we will show that, in contrast to this consensus, in a van der Waals heterostructure consisting of graphene and hexagon boron nitride (h-BN), the onsite Coulomb repulsion will at first destroy the localized state. This is due to the fact that the onsite Coulomb repulsion tends to suppress the asymmetry between neighboring carbons induced by h-BN substrate. We corroborate this surprising phenomenon by solving a tightbinding model with onsite Coulomb repulsion treated within coherent potential approximation, where hopping parameters are derived from density functional theory calculations based on the graphene/h-BN heterostructure. Our results indicate that both gapless and gapped states observed experimentally in graphene/h-BN heterostructures can be understood after a realistic value of the onsite Coulomb repulsion as well as different interlayer distances are taken into account. Finally, we propose ways to enhance the gapped state which is essential for potential application of graphene to next-generation electronics. Furthermore, we argue that band gap suppressed by many-body effect should happen in other van der Waals heterostructures.

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First-principles study of strain-induced modulation of energy gaps of graphene/BN and BN bilayers

Cited by 132 publications

References 32 publications

Phosphorene oxide: stability and electronic properties of a novel two-dimensional material

Phosphorene oxide: stability and electronic properties of a novel two-dimensional material

Stacking and electric field effects in atomically thin layers of GaN

Interaction-induced metallic state in graphene on hexagonal boron nitride

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