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See detailTemperature-dependent excitonic effects in the optical properties of single-layer MoS2
Molina-Sanchez, Alejandro UL; Palummo, Maurizia; Marini, Andrea et al

in Physical Review. B : Condensed Matter (2016), 93

The electron-phonon interaction alters substantially the conventional picture of the band structure. It also changes the properties of excitonic states, which are very pronounced in many 2D materials ... [more ▼]

The electron-phonon interaction alters substantially the conventional picture of the band structure. It also changes the properties of excitonic states, which are very pronounced in many 2D materials. Using many-body perturbation theory, the authors describe how the inclusion of temperature modifies the electronic bands of single-layer MoS2. Different bands and different regions in the Brillouin zone are affected in different ways by electron-phonon coupling. Using the temperature-broadened bands as input for the Bethe-Salpeter equation, the authors explain why, for the bound A and B excitons, the electron-phonon coupling changes mainly the position, and for the C exciton, only the width is affected by temperature, while the energy is rather constant. [less ▲]

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See detailAb-initio study of the temperature effects on the optical properties of transition metal dichalcogenides
Molina-Sanchez, Alejandro UL; Palummo, Maurizia; Marini, Andrea et al

Scientific Conference (2015, March 05)

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See detailElectron-Phonon Interaction in Single-Layer MoS2. Influence on the Electronic Properties and Bandgap Renormalization
Molina-Sanchez, Alejandro UL; Palummo, Maurizia; Marini, Andrea et al

Scientific Conference (2014)

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See detailEfficient Gate-tunable light-emitting device made of defective boron nitride nanotubes: from ultraviolet to the visible
Attaccalite, Claudio; Wirtz, Ludger UL; Marini, Andrea et al

in Scientific Reports (2013), 3

Boron nitride is a promising material for nanotechnology applications due to its two-dimensional graphene-like, insulating, and highly-resistant structure. Recently it has received a lot of attention as a ... [more ▼]

Boron nitride is a promising material for nanotechnology applications due to its two-dimensional graphene-like, insulating, and highly-resistant structure. Recently it has received a lot of attention as a substrate to grow and isolate graphene as well as for its intrinsic UV lasing response. Similar to carbon, one-dimensional boron nitride nanotubes (BNNTs) have been theoretically predicted and later synthesised. Here we use first principles simulations to unambiguously demonstrate that i) BN nanotubes inherit the highly efficient UV luminescence of hexagonal BN; ii) the application of an external perpendicular field closes the electronic gap keeping the UV lasing with lower yield; iii) defects in BNNTS are responsible for tunable light emission from the UV to the visible controlled by a transverse electric field (TEF). Our present findings pave the road towards optoelectronic applications of BN-nanotube-based devices that are simple to implement because they do not require any special doping or complex growth. [less ▲]

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See detailEffect of spin-orbit interaction on the optical spectra of single-layer, double-layer, and bulk MoS2
Molina-Sanchez, Alejandro UL; Sangalli, Davide; Hummer, Kerstin et al

in Physical Review. B, Condensed Matter and Materials Physics (2013)

We present converged ab initio calculations of the optical absorption spectra of single-layer, double-layer, and bulk MoS2. Both the quasiparticle-energy calculations (on the level of the GW approximation ... [more ▼]

We present converged ab initio calculations of the optical absorption spectra of single-layer, double-layer, and bulk MoS2. 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 MoS2. 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. [less ▲]

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See detailComment on "Huge Excitonic Effects in Layered Hexagonal Boron Nitride"
Wirtz, Ludger UL; Marini, Andrea; Gruning, Myrta et al

in Physical Review Letters (2008), 100(18),

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See detailAbsorption of BN nanotubes under the influence of a perpendicular electric field
Attaccalite, Claudio; Wirtz, Ludger UL; Marini, Andrea et al

in PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2007), 244(11), 4288-4292

We calculate the optical absorption spectra of prototype (6,6) and (9,9) BN nanotubes in the presence of a perpendicular electric field. This model mimics a gated BN nanotube device. Even though the band ... [more ▼]

We calculate the optical absorption spectra of prototype (6,6) and (9,9) BN nanotubes in the presence of a perpendicular electric field. This model mimics a gated BN nanotube device. Even though the band-gap of the tubes decreases strongly as a function of the electric field strength, the absorption spectrum of the pure tubes remains remarkably constant up to high field-strength. We show that, in contrast, the levels which are responsible for defect-mediated photo-luminescence are shifted by the electric field. We address the use of BN nanotubes for optoelectronic applications. 0 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. [less ▲]

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