Phonon Dispersion of an Epitaxial Monolayer Film of Hexagonal Boron Nitride on Ni(111)

Rokuta, Eiji; Hasegawa, Yuka; Suzuki, Kazuya; Gamou, Y.; Oshima, C.; Nagashima, A.

doi:10.1103/physrevlett.79.4609

Cited by 168 publications

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References 15 publications

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“…Contrary to this, in the EELS measurements of Rokuta et al [9] on a monolayer of h-BN deposited on a Ni(111) substrate, an almost degeneracy of ZA and ZO was found at K. We investigated two reasons that might lead to this almost degeneracy: (i) charge transfer from the h-BN monolayer to or from the substrate and (ii) the influence of the interlayer interaction with the substrate. As for the effect of charge transfer, we calculated the phonons for a charged single sheet of h-BN.…”

Section: Prl 98 095503 (2007) P H Y S I C a L R E V I E W L E T T E mentioning

confidence: 69%

“…First principles calculations are generally accepted as the most accurate theoretical description of the lattice dynamics [8]. Recently, for h-BN, the validity of state of the art ab initio calculations was put in doubt by two experiments: Rokuta et al [9] reported the only experimental data available for the phonon dispersion relations by electron-energy loss spectroscopy (EELS) performed on a monolayer of h-BN deposited on a Ni(111) substrate. Among several deviations from ab initio calculations of the lattice dynamics both for a monolayer [10,11] and for bulk h-BN [12,13], the EELS data show a degeneracy at the K point between acoustic (ZA) and optical (ZO) modes polarized along the c axis.…”

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confidence: 99%

“…(b) Calculated phonon dispersions of a monolayer of h-BN deposited on 3 layers of Ni (solid lines) compared to the EELS data from Ref. [9] (red open circles). Note that in the experiment only vibrational modes involving boron or nitrogen atoms were detected while in the calculations also the vibrational modes of the Ni substrate are included.…”

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confidence: 99%

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Vibrational Properties of Hexagonal Boron Nitride: Inelastic X-Ray Scattering andAb InitioCalculations

et al. 2007

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The phonon dispersion relations of bulk hexagonal boron nitride have been determined from inelastic x-ray scattering measurements and analyzed by ab initio calculations. Experimental data and calculations show an outstanding agreement and reconcile the controversies raised by recent experimental data obtained by electron-energy loss spectroscopy and second-order Raman scattering. DOI: 10.1103/PhysRevLett.98.095503 PACS numbers: 63.20.Dj, 61.10.Eq, 63.10.+a, 71.15.Mb Besides their intermediate structure between twodimensional sheets and 3D crystals, layered compounds are relevant materials for storage of other compounds [1] and as potential building blocks for nanotubes [2]. Among these materials, graphite and hexagonal boron nitride (h-BN) have drawn most of the attention due to their simple hexagonal structure, their fascinating properties, and the successful realization of carbon-[3] and more recently BN [4 -6] nanotubes. A wide band gap semiconductor, h-BN, has been grown successfully very recently as a single crystal. It exhibits a lasing behavior at 5.8 eV that makes it attractive for optoelectronic applications in the ultraviolet energy range [7].Despite the tremendous effort devoted to the characterization of physical properties of h-BN, the lattice dynamics, responsible for the elastic and thermodynamic properties such as the heat capacity and the thermal expansion, are still under debate. First principles calculations are generally accepted as the most accurate theoretical description of the lattice dynamics [8]. Recently, for h-BN, the validity of state of the art ab initio calculations was put in doubt by two experiments: Rokuta et al. [9] reported the only experimental data available for the phonon dispersion relations by electron-energy loss spectroscopy (EELS) performed on a monolayer of h-BN deposited on a Ni(111) substrate. Among several deviations from ab initio calculations of the lattice dynamics both for a monolayer [10,11] and for bulk h-BN [12,13], the EELS data show a degeneracy at the K point between acoustic (ZA) and optical (ZO) modes polarized along the c axis. The origin of this degeneracy has not been clarified yet. More recently [14], second-order Raman spectra of single crystalline h-BN revealed two features that contested the predictions based on a simple doubling of the energy scale of ab initio calculations for the one-phonon density of states, suggesting deviations up to 40% for the calculated energy of the TA branch in the K-M region. Since h-BN is a relevant material for UV lasing, it is imperative to resolve the existing controversies and critically assess the quality of the ab initio calculations. Furthermore, we need exact information on the lattice dynamics in order to properly understand the contributions due to electron-phonon coupling observed in the cathodoluminescence and absorption spectra of h-BN [7] and BN nanotubes [15,16].In this Letter we address the above discrepancies in the vibrational properties by reporting inelastic x-ray scattering (IXS) measurements...

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Section: Prl 98 095503 (2007) P H Y S I C a L R E V I E W L E T T E mentioning

confidence: 69%

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confidence: 99%

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Vibrational Properties of Hexagonal Boron Nitride: Inelastic X-Ray Scattering andAb InitioCalculations

et al. 2007

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“…In earlier experiments by angle resolved ultraviolet photoelectron spectroscopy and angle resolved secondaryelectron spectroscopy, it was found that h-BN monolayer is weakly bound to the metal surfaces and remains insulator [31]. However, in later experiments performed by the same group using the high resolution electron loss spectroscopy some mixing of the π h-BN and d metal bands has been reported [32]. On the other hand near-edge x-ray adsorption fine structure, photoemission and Auger spectroscopy demonstrate strong orbital hybridization between Ni 3d and h-BN π states, which indicates strong interaction between h-BN and Ni(111) substrate [33][34][35].…”

Section: Introductionmentioning

confidence: 93%

Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN

et al. 2014

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Adsorption and catalytic activation of the molecular oxygen on the hexagonal boron nitride (h-BN) monolayer supported on Ni(111) and Cu(111) surfaces have been studied theoretically using density functional theory. It is demonstrated that an inert h-BN monolayer can be functionalized and become catalytically active on the transition metal support as a result of mixing of the metal d and h-BN π bands.

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“…The electronic structure of both graphene and h-BN on Ni͑111͒ is perturbed in a similar manner due to the Ni 3d-MG ͑h-BN͒ orbital mixing. [15][16][17][18] In this paper we systematically treat the process of x-ray absorption in MG/Ni͑111͒ and h-BN/Ni͑111͒ at the B 1s, C 1s, and N 1s edges by initial-state, final-state, and dynamical calculations, and compare the results with the B 1s, C 1s, and N 1s NEXAFS spectra. The experimental data for h-BN/Ni͑111͒ were measured previously, 17 while for the MG/Ni͑111͒ system only the electron energy loss spectra ͑EELS͒ were reported so far.…”

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Dynamical effects in x-ray absorption spectra of graphene and monolayeredh-BN on Ni(111)

Rusz

Preobrajenski

et al. 2010

Phys. Rev. B

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We present first-principles calculations of x-ray absorption spectra of graphene and hexagonal BN monolayer on the Ni͑111͒ substrate. Including dynamical core-hole screening effects according to the theory of Mahan-Nozières-de Dominics ͑MND͒ results in an overall good agreement with previously published experimental data and our new observations. This approach provides a unified first-principles description of the electronic structure and core excitations in the sp 2 -bonded materials on metal surfaces and a better insight into the dynamics of screening effects. We demonstrate in particular that the observed spectral features of graphene and hexagonal BN can be well reproduced with the MND theory, and that they are determined by a delicate balance between initial and final-state effects. X-ray absorption spectroscopy ͑XAS͒ plays an important role in revealing the electronic structure of the sp 2 -bonded layered materials such as graphite and hexagonal boron nitride ͑h-BN͒. The element and symmetry selectivity of XAS makes it a convenient tool for probing the B 2p, C 2p, and N 2p density of states ͑DOS͒ in h-BN ͑Refs. 1-7͒ and graphite. [8][9][10][11][12] However, the influence of the core hole on the spectral shape hampers a straightforward interpretation of the spectra, as was recognized already in the early works. 2,3,9,13 The near-edge absorption fine structure ͑NEXAFS͒ at the B 1s, C 1s, and N 1s thresholds in h-BN and graphite is affected differently by the corresponding core holes, due to the different core-hole screening. Therefore, a correct theoretical description of all XA spectra in h-BN and graphite is difficult from an initial or final-state approach, as well as from a transition state model, because the degree of screening is very different and unknown a priori. Moreover, it can be necessary to assume a co-existence of good and poor screening and to use different theory levels even for one and the same spectrum, e.g., C 1s NEXAFS in bulk graphite. 14 The problem of a unified theoretical description of the NEXAFS in graphite and h-BN is especially severe for the ‫ء‬ excitations due to the strong differences in their life time. As shown in Fig. 1, the full width at half maximum of the ‫ء‬ resonance ͑peak A͒ in bulk materials ͑black curves͒ varies from 0.3 eV for the B 1s −1 ‫ء‬ excitation to 1.1 eV for the C 1s −1 ‫ء‬ excitation and further to several eV for the N 1s −1 ‫ء‬ excitation. Since the symmetry of the potential for the core-excited electron is the same in all three cases, the strong variation in life time of the ‫ء‬ excitation is exclusively due to the variation in the electron density on the absorbing site resulting, in particular, in different screening behavior. The differences in the core-hole lifetime account for the different decay dynamics. The relative rate of the nonradiative participator Auger decay is about 30% for the B 1s −1 ‫ء‬ excitation in h-BN, 7 about 2% for the C 1s −1 ‫ء‬ excitation in graphite, 11 and below 0.5% for the N 1s −1 ‫ء‬ excitation in h-BN, 7 as determined by...

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Phonon Dispersion of an Epitaxial Monolayer Film of Hexagonal Boron Nitride on Ni(111)

Cited by 168 publications

References 15 publications

Vibrational Properties of Hexagonal Boron Nitride: Inelastic X-Ray Scattering andAb InitioCalculations

Vibrational Properties of Hexagonal Boron Nitride: Inelastic X-Ray Scattering andAb InitioCalculations

Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN

Dynamical effects in x-ray absorption spectra of graphene and monolayeredh-BN on Ni(111)

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