Elasticity of hexagonal boron nitride: Inelastic x-ray scattering measurements

Bosak, A.; Serrano, Joaquim Rigola; Krisch, M.; Watanabe, Kenji; Taniguchi, Takashi; Kanda, H.

doi:10.1103/physrevb.73.041402

Cited by 246 publications

(171 citation statements)

References 15 publications

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“…The optimized bond length is l =1.455 Å, in agreement with the experimental data for few-layer [40][41][42][43] and bulk h-BN [28][29][30][31][32][33][34][35][36] and previous calculations. 39,[43][44][45][46][47][48][49][50][51][52][53]55 The effect of the interlayer interaction on the structure of h-BN layers is neglected.…”

Section: Dft Calculations Of Potential Energy Surfacessupporting

confidence: 87%

“…The structure and elastic properties of the ground state of bulk h-BN have been studied experimentally in detail. The interlayer distance, [28][29][30][31][32][33][34][35][36] bulk modulus, 31,32,35,36 shear modulus, 35 shear mode frequency 37,38 (E 2g mode with adjacent layers sliding rigidly in the opposite in-plane directions) and frequency of relative out-of-plane vibrations (B 1g ZO mode with adjacent layers sliding rigidly towards and away from each other) 39 have been measured and stacking of the layers has been established. 28,40 The interlayer distance has been also determined for few-layer h-BN, [41][42][43] while for bilayer h-BN, only stacking is known from the experimental studies.…”

Section: Introductionmentioning

confidence: 99%

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Interlayer interaction and related properties of bilayer hexagonal boron nitride: ab initio study

et al. 2016

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Principal characteristics of interlayer interaction and relative motion of hexagonal boron nitride (h-BN) layers are investigated by the first-principles method taking into account van der Waals interactions. Dependences of the interlayer interaction energy on relative translational displacement of h-BN layers (potential energy surfaces) are calculated for two relative orientations of the layers, namely, for the layers aligned in the same direction and in the opposite directions upon relative rotation of the layers by 180 degrees. It is shown that the potential energy surfaces of bilayer h-BN can be approximated by the first Fourier components determined by symmetry. As a result, a wide set of physical qualintities describing relative motion of h-BN layers aligned in the same direction including barriers to their relative sliding and rotation, shear mode frequency and shear modulus are determined by a single parameter corresponding to the roughness of the potential energy surface, similar to bilayer graphene. The properties of h-BN layers aligned in the opposite directions are described by two such parameters. The possibility of partial and full dislocations in stacking of the layers is predicted for h-BN layers aligned in the same and opposite directions, respectively. The extended two-chain Frenkel-Kontorova model is used to estimate the width and formation energy of these dislocations on the basis of the calculated potential energy surfaces.

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Section: Dft Calculations Of Potential Energy Surfacessupporting

confidence: 87%

Section: Introductionmentioning

confidence: 99%

Interlayer interaction and related properties of bilayer hexagonal boron nitride: ab initio study

et al. 2016

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“…1 obtained for L 3 and with the absence of these modes in the displayed spectra, corresponding to momentum transfers with L 6. The IXS data for the acoustic phonons has been employed for the determination of the five independent components of the elastic stiffness tensor of h-BN [27], providing an upper limit of 0.81 TPa for the axial elastic modulus of BN single-wall nanotubes, in agreement with several theories (0.85 TPa, [28,29] ) and recent electric-field induced resonance experiments (0.722 TPa, [30] ). a Raman data [21].…”

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confidence: 71%

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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“…16,17,32,33 The structure is relaxed completely with Van der Waals correction (dft-d2) before phonon calculations with the force threshold of 10 -6 Ry/bohr. [34][35][36][37] The accuracy test is performed through calculating the anisotropic dielectric constants of bulk h-BN depending on present method and indicates that more accurate results can be obtained by, where the results for out of plane (ε ∞ z and ε 0 z ) are very close to experimental results and that for in plane (ε ∞ ⊥z and ε 0 ⊥z ) are no larger than 6.5% (Table I). Through the DFPT calculations, the electronic permittivity of the monolayer(1L) are ε ∞ z = 5.37 and ε ∞ ⊥z = 1.82.…”

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confidence: 72%

Layers dependent dielectric properties of two dimensional hexagonal boron nitridenanosheets

Wang

Soh

et al. 2016

AIP Advances

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Two dimensional (2D) boron nitride (h-BN) nanosheets are well known as their tunable electric properties and well compatible with graphene. Studying the dielectric properties carefully is essential for their promised applications. Most previous first principle studies treated 2D h-BN as a strict 2D system, where the contribution of ion polarization is neglected. The results show obvious deviation from experimental values, and the situations are worse with the stacking layer increasing. Thus, in present works, the dielectric properties of 2D h-BN nanosheets are studied with involving the ion contributions appropriately. The evolution of dielectric performance with stacking layers varying is also studied. Obvious layer dependent anisotropic dielectric properties are predicted, which reaches the bulk h-BN level as the thickness approaching 5.8nm (20L). There should be a balance between dielectric properties and the thickness (stacking layers) for the dielectric applications of 2D h-BN nanosheets.

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Elasticity of hexagonal boron nitride: Inelastic x-ray scattering measurements

Cited by 246 publications

References 15 publications

Interlayer interaction and related properties of bilayer hexagonal boron nitride: ab initio study

Interlayer interaction and related properties of bilayer hexagonal boron nitride: ab initio study

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

Layers dependent dielectric properties of two dimensional hexagonal boron nitridenanosheets

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