Substrate dependence of the Raman 2D line of graphene

Scientific Conference (2012)

Phonons in single-layer and few-layer MoS2

Scientific Conference (2012)

Anisotropic excitonic effects in the energy loss function of hexagonal boron nitride

in Physical Review. B, Condensed Matter and Materials Physics (2011), 83(8), 081413

The anisotropy of the valence energy-loss function of hexagonal boron nitride (hBN) is shown to be largely enhanced by the highly inhomogeneous character of the excitonic states. The energy loss with ... [more ▼]

The anisotropy of the valence energy-loss function of hexagonal boron nitride (hBN) is shown to be largely enhanced by the highly inhomogeneous character of the excitonic states. The energy loss with momentum transfer parallel to the BN layers is dominated by strongly bound, quasi-two-dimensional excitons. In contrast, excitations with momentum transfer perpendicular to the layers are influenced by weakly bound three-dimensional excitons. This striking phenomenon is revealed by a combined study using high-precision nonresonant inelastic x-ray scattering measurements supported by ab initio calculations. The results are relevant in general to layered insulating systems. [less ▲]

Coupling of excitons and defect states in boron-nitride nanostructures

in Physical Review. B, Condensed Matter and Materials Physics (2011), 83(14), 144115

The signature of defects in the optical spectra of hexagonal boron nitride (BN) is investigated using many-body perturbation theory. A single BN-sheet serves as a model for different layered BN ... [more ▼]

The signature of defects in the optical spectra of hexagonal boron nitride (BN) is investigated using many-body perturbation theory. A single BN-sheet serves as a model for different layered BN nanostructures and crystals. In the sheet we embed prototypical defects such as a substitutional impurity, isolated boron and nitrogen vacancies, and the divacancy. Transitions between the deep defect levels and extended states produce characteristic excitation bands that should be responsible for the emission band around 4 eV, observed in luminescence experiments. In addition, defect bound excitons occur that are consistently treated in our ab initio approach along with the "free" exciton. For defects in strong concentration, the coexistence of both bound and free excitons adds substructure to the main exciton peak and provides an explanation for the corresponding feature in cathodo- and photoluminescence spectra. [less ▲]

Electronic structure and radial breathing mode for carbon nanotubes with ultra-high curvature

in Physica Status Solidi B. Basic Research (2010), 247(11-12), 2774-2778

Ultra-high curvature single-walled carbon nanotubes (SWCNTs) with diameters down to 0.37 nm were prepared by transformation of FeCp(2) peapods to double-walled CNTs (DWCNTs). Results from resonance Raman ... [more ▼]

Ultra-high curvature single-walled carbon nanotubes (SWCNTs) with diameters down to 0.37 nm were prepared by transformation of FeCp(2) peapods to double-walled CNTs (DWCNTs). Results from resonance Raman scattering and high resolution transmission electron microscopy (TEM) were compared to calculations on the molecular dynamical, many electron corrected extended tight binding, and density functional theory (DFT) level. The growth process was found to be catalytic from Fe(3)C particles inside the tubes with dimensions of a crystallographic unit cell. The electronic structure showed dramatic deviations from tight binding results. The family behavior leads to level crossing already for E(11) and E(22) transitions. Experimental results fitted well into a Kataura-Popov plot and allowed assignment for the observed Raman lines of the inner tubes. Experimental and calculated radial breathing mode (RBM) frequencies showed a systematic difference indicating a radial expansion of the smallest inner tubes and a radial compression for the larger tubes. (c) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim [less ▲]

Rumpling of LiF(001) surface from fast atom diffraction

in Physical Review. A (2010), 82(6), 062902

Quantum diffraction of fast atoms scattered from the topmost layer of surfaces under grazing angles of incidence can be employed for the analysis of detailed structural properties of insulator surfaces ... [more ▼]

Quantum diffraction of fast atoms scattered from the topmost layer of surfaces under grazing angles of incidence can be employed for the analysis of detailed structural properties of insulator surfaces. From comparison of measured and calculated diffraction patterns we deduce the rumpling of the topmost surface layer of LiF(001) (i.e., an inward shift of Li(+) ions with respect to F(-) ions). The effect of thermal vibrations on the measurement of rumpling is accounted for by ab initio calculations of the mean-square vibrational amplitudes of surface ions. At room temperature this leads to a reduction of the apparent rumpling by 0.008 angstrom. We then obtain a rumpling of ( 0.05 +/- 0.04) angstrom, which improves its accuracy achieved in previous work. [less ▲]

Dielectric function of colloidal lead chalcogenide quantum dots obtained by a Kramers-Kronig analysis of the absorbance spectrum

in Physical Review. B, Condensed Matter and Materials Physics (2010), 81(23),

We combined the Maxwell-Garnett effective medium theory with the Kramers-Kronig relations to obtain the complex dielectric function epsilon of colloidal PbS, PbSe, and PbTe quantum dots (Qdots). The ... [more ▼]

We combined the Maxwell-Garnett effective medium theory with the Kramers-Kronig relations to obtain the complex dielectric function epsilon of colloidal PbS, PbSe, and PbTe quantum dots (Qdots). The method allows extracting both real (epsilon(R)) and imaginary (epsilon(I)) parts of the dielectric function from the experimental absorption spectrum. This enables the quantification of the size-dependent oscillator strength of the optical transitions at different critical points in the Brillouin zone, strongly improving our understanding of quantum confinement effects in these materials. In addition, the static-limit sum rule yields the electronic dielectric constant from the epsilon(I) spectrum. Interestingly, values for lead chalcogenide Qdots remain close to the bulk dielectric constant. To verify these trends, we determined the dielectric constant of thin lead chalcogenide layers by ab initio calculations, and the results agree with the experimental data. [less ▲]

Fast-Atom Diffraction at Surfaces

in Journal of Physics: Conference Series (2009), 194

Fast helium atoms diffracted at alkali-halide surfaces under grazing angles of incidence exhibit intriguing diffraction patterns. The persistence of quantum coherence is remarkable, considering high ... [more ▼]

Fast helium atoms diffracted at alkali-halide surfaces under grazing angles of incidence exhibit intriguing diffraction patterns. The persistence of quantum coherence is remarkable, considering high surface temperatures and high (keV) kinetic energies of the incident atoms. Dissipative and decohering effects such as the momentum transfer between the incident helium atoms and the surface influence the diffraction patterns and control the width of the diffraction peaks, but they are weak enough to preserve the visibility of the diffration patterns. We perform an ab initio simulation of the quantum diffraction of fast helium beams at a LiF (100) surface in the < 110 > direction. Our results agree well with recent experimental diffraction data. [less ▲]

Phonon surface mapping of graphite: Disentangling quasi-degenerate phonon dispersions

in Physical Review. B (2009), 80(8),

The two-dimensional mapping of the phonon dispersions around the K point of graphite by inelastic x-ray scattering is provided. The present work resolves the longstanding issue related to the correct ... [more ▼]

The two-dimensional mapping of the phonon dispersions around the K point of graphite by inelastic x-ray scattering is provided. The present work resolves the longstanding issue related to the correct assignment of transverse and longitudinal phonon branches at K. We observe an almost degeneracy of the three TO-, LA-, and LO-derived phonon branches and a strong phonon trigonal warping. Correlation effects renormalize the Kohn anomaly of the TO mode, which exhibits a trigonal warping effect opposite to that of the electronic band structure. We determined the electron-phonon coupling constant to be 166 (eV/A degrees)(2) in excellent agreement to GW calculations. These results are fundamental for understanding angle-resolved photoemission, double-resonance Raman and transport measurements of graphene-based systems. [less ▲]

Influence of Inelastic Processes on Fast-Atom-Surface Diffraction

in Journal of Physics: Conference Series (2008), 133

Diffraction of fast helium atoms at alkali-halide surfaces under grazing angles of incidence shows intriguing diffraction patterns. The persistence of quantum coherence is remarkably strong, even though ... [more ▼]

Diffraction of fast helium atoms at alkali-halide surfaces under grazing angles of incidence shows intriguing diffraction patterns. The persistence of quantum coherence is remarkably strong, even though high surface temperatures and high (keV) kinetic energies of the incident atoms would strongly suggest the dominance of dissipative and decohering processes. The main source of decoherence is the excitation or absorption of surface vibrations upon impact. The momentum transfer between the surface and the incident helium atom depends on the amplitude of the thermal vibrations of the surface atoms and the energy of the incident particle. We present an ab initio simulation of the quantum diffraction of fast helium beams at a LiF (100) surface in the < 110 > direction, and compare with recent experimental diffraction data. [less ▲]