Publisher's Note: Substrate-induced band gap in graphene on hexagonal boron nitride:<i>Ab initio</i>density functional calculations [Phys. Rev. B<b>76</b>, 073103 (2007)]

Giovannetti, Gianluca; Khomyakov, Petr; Brocks, G.; Kelly, Paul J.; Brink, Jeroen van den

doi:10.1103/physrevb.76.079902

Cited by 436 publications

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“…This number is very close to the 53 meV found in an earlier study. 57 The h-BN gap, indicated by the arrow and is 4.60 eV in the LDA, is essentially the same as found for the isolated h-BN sheet (4.61 eV). This is in contrast to the GLLBSC band structure which yields a band gap of the adsorbed h-BN of 6.01 eV which is 1.98 eV lower than obtained for isolated h-BN.…”

Section: Graphene/boron-nitridesupporting

confidence: 57%

“…13,56 Upon adsorption of graphene onto a h-BN sheet, a small band gap of around 10-200 meV, depending on the configuration and interplane distance, emerges. 57 The ground state electronic properties, including the role of dispersive forces, and the band structure have been studied. 57,58 Below we investigate the optical properties of the graphene/h-BN interface and assess the quality of the GLLBSC for such a two-dimensional structure.…”

Section: Graphene/boron-nitridementioning

confidence: 99%

“…57 The ground state electronic properties, including the role of dispersive forces, and the band structure have been studied. 57,58 Below we investigate the optical properties of the graphene/h-BN interface and assess the quality of the GLLBSC for such a two-dimensional structure.…”

Section: Graphene/boron-nitridementioning

confidence: 99%

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Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies

2012

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We present an efficient implementation of the Bethe-Salpeter equation (BSE) for optical properties of materials in the projector augmented wave method GPAW. Single-particle energies and wave functions are obtained from the GLLBSC functional which explicitly includes the derivative discontinuity, is computationally inexpensive, and yields excellent fundamental gaps. Electron-hole interactions are included through the BSE using the statically screened interaction evaluated in the random phase approximation. For a representative set of semiconductors and insulators we find excellent agreement with experiments for the dielectric functions, onset of absorption, and lowest excitonic features. For the two-dimensional systems of graphene and hexagonal boron-nitride (h-BN) we find good agreement with previous many-body calculations. For the graphene/h-BN interface, we find that the fundamental and optical gaps of the h-BN layer are reduced by 2.0 eV and 0.7 eV, respectively, compared to freestanding h-BN. This reduction is due to image charge screening which shows up in the GLLBSC calculation as a reduction (vanishing) of the derivative discontinuity.

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Section: Graphene/boron-nitridesupporting

confidence: 57%

Section: Graphene/boron-nitridementioning

confidence: 99%

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Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies

2012

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“…5 One of the attractive features of free-standing graphene, a semimetal, is its semiconducting behavior 6,7 at length scales below 500 Å with a size-dependent band gap. [8][9][10] Previous reports [11][12][13] have shown that a band gap can also be opened in graphene grown on insulating SiC(0001) and BN(0001) via interactions with the substrate. Here, we report the formation of semiconducting graphene layers with a band gap of 0.3 ( 0.1 eV on Pd(111), a metallic substrate.…”

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Growth of Semiconducting Graphene on Palladium

et al. 2009

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We report in situ scanning tunneling microscopy studies of graphene growth on Pd(111) during ethylene deposition at temperatures between 723 and 1023 K. We observe the formation of monolayer graphene islands, 200-2000 Å in size, bounded by Pd surface steps. Surprisingly, the topographic image contrast from graphene islands reverses with tunneling bias, suggesting a semiconducting behavior. Scanning tunneling spectroscopy measurements confirm that the graphene islands are semiconducting, with a band gap of 0.3 ( 0.1 eV. On the basis of density functional theory calculations, we suggest that the opening of a band gap is due to the strong interaction between graphene and the Pd substrate. Our findings point to the possibility of preparing semiconducting graphene layers for future carbon-based nanoelectronic devices via direct deposition onto strongly interacting substrates.Graphene 1,2 sa two-dimensional crystalline sheet of carbon atoms arranged in a honeycomb latticesgenerated enormous interest in the research community owing to its ultrathin geometry and properties such as high carrier mobility, 3 excellent thermal conductivity, 4 and high mechanical strength. 5 One of the attractive features of free-standing graphene, a semimetal, is its semiconducting behavior 6,7 at length scales below 500 Å with a size-dependent band gap. [8][9][10] Previous reports [11][12][13] have shown that a band gap can also be opened in graphene grown on insulating SiC(0001) and BN(0001) via interactions with the substrate. Here, we report the formation of semiconducting graphene layers with a band gap of 0.3 ( 0.1 eV on Pd(111), a metallic substrate. Using in situ scanning tunneling microscopy (STM) and spectroscopy (STS), we determine the electronic structure of graphene islands grown in situ via chemical vapor deposition on Pd(111). In contrast to recent reports on nanoribbons, where the band gap originates from size/ edge effects, 8-10 the band gap in epitaxial graphene on palladium is caused by a strong interaction with the Pd substrate and the ensuing breaking of translational symmetry between the two hexagonal close-packed sublattices of graphene. Our experiments illustrate the control over the electronic properties of graphene through interactions with substrates in well-defined epitaxial configurations. This approach opens up the possibility of preparing metal-semiconducting graphene structures and metal-doped graphenebased devices with potentially new applications.Using STM, we followed the formation and growth of graphene on Pd(111) during ethylene deposition over a range of pressures, substrate temperatures, and times. Panels A and B of Figure 1 are representative STM images of graphene islands acquired from a Pd(111) surface in situ during ethylene deposition at 968 K. In our experiments, island sizes vary between 200 and 2000 Å and are commonly observed at or near the Pd step edges as in Figure 1A, or spanning across multiple terraces as in Figure 1B. During ethylene deposition, we observe graphene islands on the...

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“…Indeed the functional characteristics of graphene on h-BN are drastically improved compared to conventional SiO2 substrates. [10][11][12] Furthermore h-BN allows to tune the band gap of graphene in heterostructures 8,13 or in hybridized single-layer systems 14 . Regarding the use of epitaxial BN monolayers as templates, several recent reports highlight functionalities gained by the decoupling and ordering properties of BN [15][16][17][18][19] .…”

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confidence: 99%