Alejandro Molina-Sanchez

Effect of spin-orbit interaction on the optical spectra of single-layer, double-layer, and bulk MoS2

We present converged ab-initio calculations of the optical absorption spectra of single-layer, bi-layer, and bulk MoS

Unified Description of the Optical Phonon Modes in N-Layer MoTe2

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Contribution of the buffer layer to the Raman spectrum of epitaxial graphene on SiC(0001)

. 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 2D. 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 inter-layer interaction in the case of double-layer and bulk MoS

Dielectric screening of the Kohn anomaly of graphene on hexagonal boron nitride

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Probing quantum confinement within single core-multishell nanowires.

. 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 around 3 eV where the spectra of single and double-layer are dominated by a strongly bound exciton.

Screening of electron-phonon coupling in graphene on Ir(111)

N-layer transition metal dichalcogenides provide a unique platform to investigate the evolution of the physical properties between the bulk (three-dimensional) and monolayer (quasi-two-dimensional) limits. Here, using high-resolution micro-Raman spectroscopy, we report a unified experimental description of the Γ-point optical phonons in N-layer 2H-molybdenum ditelluride (MoTe2). We observe series of N-dependent low-frequency interlayer shear and breathing modes (below 40 cm(-1), denoted LSM and LBM) and well-defined Davydov splittings of the mid-frequency modes (in the range 100-200 cm(-1), denoted iX and oX), which solely involve displacements of the chalcogen atoms. In contrast, the high-frequency modes (in the range 200-300 cm(-1), denoted iMX and oMX), arising from displacements of both the metal and chalcogen atoms, exhibit considerably reduced splittings. The manifold of phonon modes associated with the in-plane and out-of-plane displacements are quantitatively described by a force constant model, including interactions up to the second nearest neighbor and surface effects as fitting parameters. The splittings for the iX and oX modes observed in N-layer crystals are directly correlated to the corresponding bulk Davydov splittings between the E2u/E1g and B1u/A1g modes, respectively, and provide a measurement of the frequencies of the bulk silent E2u and B1u optical phonon modes. Our analysis could readily be generalized to other layered crystals.

Temperature-dependent excitonic effects in the optical properties of single-layer MoS2

We report a Raman study of the so-called buffer layer with (6 p 3◊ 6 p 3)R30 periodicity which forms the intrinsic interface structure between epitaxial graphene and SiC(0001). We show that this interface structure leads to a non-vanishing signal in the Raman spectrum at frequencies in the range of the D- and G-band of graphene and discuss its shape and intensity. Ab initio phonon calculations reveal that these features can be attributed to the vibrational density of states of the buffer layer.

Excitons in a mirror: Formation of “optical bilayers” using MoS2 monolayers on gold substrates

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 pointsand 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 upshift 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.

LDA+U and tight-binding electronic structure of InN nanowires

Theoretically core-multishell nanowires under a cross-section of hexagonal geometry should exhibit peculiar confinement effects. Using a hard X-ray nanobeam, here we show experimental evidence for carrier localization phenomena at the hexagon corners by combining synchrotron excited optical luminescence with simultaneous X-ray fluorescence spectroscopy. Applied to single coaxial n-GaN/InGaN multiquantum-well/p-GaN nanowires, our experiment narrows the gap between optical microscopy and high-resolution X-ray imaging and calls for further studies on the underlying mechanisms of optoelectronic nanodevices.

Semiempirical pseudopotential approach for nitride-based nanostructures and ab initio based passivation of free surfaces

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