Search

The phonon dispersion of graphene on Ir(111) has been determined by means of angle-resolved inelastic electron scattering and density functional calculations. Kohn anomalies of the highest optical-phonon branches are observed at the $\overline{\ensuremath{\Gamma}}$ and $\overline{\text{K}}$ point of the surface Brillouin zone. At $\overline{\text{K}}$ the Kohn anomaly is weaker than observed for pristine graphene and graphite. This observation is rationalized in terms of a decrease of the electron-phonon coupling due to screening of graphene electron correlations by the metal substrate.

The electronic structure of recently synthesized square superlattices with atomic coherence composed of PbSe, CdSe, or CdTe nanocrystals (NCs) attached along {100} facets is investigated using tight-binding calculations. In experimental realizations of these systems [W. H. Evers et al., Nano Lett. 13, 2317 (2013)], NC facets are atomically bonded, resulting in single-crystalline sheets, which, due to their nanogeometry, have an effective dimensionality below two. We predict electronic structures composed of successive bands formed by strong coupling between the wave functions of nearest-neighbor NCs. This coupling is mainly determined by the number of atoms at the NC bonding plane. The band structures deviate markedly from that of the corresponding two-dimensional (2D) quantum well; the 2D case can be recovered, however, if the effects of the nanogeometry are gradually reduced. The width of the bands can reach hundreds of meV, ascribing highly promising transport properties to square superlattices. The band edges are located at k=0 except for PbSe superlattices, where their position in k space surprisingly depends on the parity of the number of {100} atomic planes in the NCs. Our calculations demonstrate that semiconductors with dimensionality below two have a strong potential for (opto-)electronic, photovoltaic, and spintronic applications.

We present converged ab initio calculations of the optical absorption spectra of single-layer, double-layer, and bulk MoS${}_{2}$. Both the quasiparticle-energy calculations (on the level of the GW approximation ) and the calculation of the absorption spectra (on the level of the Bethe-Salpeter equation) explicitly include spin-orbit coupling, using the full spinorial Kohn-Sham wave functions as input. Without excitonic effects, the absorption spectra would have the form of a step function, corresponding to the joint density of states of a parabolic band dispersion in two dimensions. This profile is deformed by a pronounced bound excitonic peak below the continuum onset. The peak is split by spin-orbit interaction in the case of single-layer and (mostly) by interlayer interaction in the case of double-layer and bulk MoS${}_{2}$. The resulting absorption spectra are thus very similar in the three cases, but the interpretation of the spectra is different. Differences in the spectra can be seen in the shape of the absorption spectra at 3 eV where the spectra of the single and double layers are dominated by a strongly bound exciton.

Kohn anomalies in three-dimensional metallic crystals are dips in the phonon dispersion that are caused by abrupt changes in the screening of the ion-cores by the surrounding electron-gas. These anomalies are also present at the high-symmetry points \Gamma and K in the phonon dispersion of two-dimensional graphene, where the phonon wave-vector connects two points on the Fermi surface. The linear slope around the kinks in the highest optical branch is proportional to the electron-phonon coupling. Here, we present a combined theoretical and experimental study of the influence of the dielectric substrate on the vibrational properties of graphene. We show that screening by the dielectric substrate reduces the electron-phonon coupling at the high-symmetry point K and leads to an up-shift of the Raman 2D-line. This results in the observation of a Kohn anomaly that can be tuned by screening. The exact position of the 2D-line can thus be taken also as a signature for changes in the (electron-phonon limited) conductivity of graphene.

PACS number(s): 78.70.Ck, 71.20.−b, 71.15.−m.-- et al., 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., This work was supported by the Academy of Finland (Grant No. 1127462/110571), the Spanish MEC (Grant No. FIS2007-65702-C02-01), Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT-319-07), the European Community through the e-I3 ETSF project (Grant No. GA 211956). J.A.S. benefited from the CMS Network RIXS collaboration supported by the U S DoE (Grant No. DE-FG02-08ER46540). L.W. acknowledges funding by the ANR through Project No. ANR-09-BLAN-0421-01. Computing time was provided by the Red Espanola de Supercomputación and IDRIS (Project No. 091827).