<i>Ab initio</i> study of dielectric response of rippled graphene

Sedelnikova, Olga V.; Bulusheva, L. G.; Okotrub, A. V.

doi:10.1063/1.3604818

Cited by 76 publications

(47 citation statements)

References 39 publications

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“…In Figure 4, a typical EEL spectrum measured for monolayer graphene [23] is superimposed with that calculated within the RPA. [16] Both spectra show a low-energy peak corresponding to p plasmon and a broad high-energy peak involving p1r plasmon. Theory nicely reproduces the p plasmon peak, while the p1r plasmon is narrowed and downshifted as compared to the experiment.…”

Section: Energy Lossmentioning

confidence: 99%

“…Figure 1b shows the imaginary functions of graphene for in-plane and outof-plane polarization, plotted using the electronic ground-state calculated by density functional theory (DFT) within the local density approximation (LDA). [16] The in-plane spectrum shows two peaks at $4 and $13.8 eV, which are associated, respectively, with p ! pÃ and r !…”

Section: Monolayer Graphene General Considerationmentioning

confidence: 99%

“…[16] Moreover, out-of-plane graphene bending removed the restrictions on the electron transitions forbidden in the flat graphene for a certain light polarization. As a result, new peaks could appear in the optical absorption and EEL spectra of rippled graphene.…”

Section: Rippling and Stretchingmentioning

confidence: 99%

“…[46] The plasmon was upshifted relatively to that in a free-standing graphene (Table 1), although the theory predicts an opposite shift. [16,44] Evidently, that an interaction with Ru may influence the plasmon energy. This is consistent with a resonant state observed at $6.3 eV in the optical spectrum of the epitaxial graphene monolayer grown on SiC.…”

Section: Rippling and Stretchingmentioning

confidence: 99%

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Many‐body effects in optical response of graphene‐based structures

Bulusheva

Sedelnikova

Окотруб

2015

Int J of Quantum Chemistry

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Graphene is an exciting material for optoelectronics and plasmonics. Its optical response may be changed under mechanical action, such as stretching or corrugation, and with confinement of a size in a certain direction. Theoretical investigations play an important role in interpretation of experimental data and stimulating a search for novel graphene architectures. Thereby, it is important to analyze restrictions of modern approaches in calculation of optical properties of graphene-based objects and, particularly, to reveal an impact of electron-electron and electron-hole interactions on the position and shape of optical features. Here, we review the recent progress in quantum-chemical calculations of monolayer and few-layer graphenes, graphene ripples, and dots in a light of optical excitations.

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Section: Energy Lossmentioning

confidence: 99%

Section: Monolayer Graphene General Considerationmentioning

confidence: 99%

Section: Rippling and Stretchingmentioning

confidence: 99%

Section: Rippling and Stretchingmentioning

confidence: 99%

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Many‐body effects in optical response of graphene‐based structures

Bulusheva

Sedelnikova

Окотруб

2015

Int J of Quantum Chemistry

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“…Additionally, the change in the nanoscale corrugation of graphene observed by AFM can also affect the scattering properties of graphene/Au NPs. 34 The angle between the electric field of LSPR and suspended graphene regions increases upon annealing, which should modify the polarization of graphene by the same LSPR field. Additionally, as graphene sticks better, and fills more space between the nanoparticles after annealing, the effective refractive index of the graphene/Au NP system should change as well.…”

Section: Lines Correspond To the Laser Wavelengths Used For Raman Spementioning

confidence: 99%

The structure and properties of graphene on gold nanoparticles

et al. 2015

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Graphene covered metal nanoparticles constitute a novel type of hybrid materials, which provide a unique platform to study plasmonic effects, surface-enhanced Raman scattering (SERS), and metal-graphene interactions at the nanoscale. Such a hybrid material is fabricated by transferring 2 graphene grown by chemical vapor deposition onto closely spaced gold nanoparticles produced on a silica wafer. The morphology and physical properties of nanoparticle-supported graphene is investigated by atomic force microscopy, optical reflectance spectroscopy, scanning tunneling microscopy and spectroscopy (STM/STS), and confocal Raman spectroscopy. This study shows that the graphene Raman peaks are enhanced by a factor which depends on the excitation wavelength, in accordance with the surface plasmon resonance of the gold nanoparticles, and also on the graphene-nanoparticle distance which is tuned by annealing at moderate temperatures. The observed SERS activity is correlated to the nanoscale corrugation of graphene.STM and STS measurements show that the local density of electronic states in graphene is modulated by the underlying gold nanoparticles.

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Optical and Thermoelectric Behavior of Phagraphene with Site‐Specific B‐N Co‐Doping

Ghosh

Ghosal

Jana

2022

Advcd Theory and Sims

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Phagraphene is a theoretically predicted sp 2 hybridized, se-mimetallic allotrope of graphene. The semimetallic nature of phagraphene is robust against external strain and B-N co-doping. Being experimentally realized in a nanoribbon form, this is quite fascinating in the present scenario. In this theoretical study, optical and thermoelectric properties of phagraphene and its site-dependent B-N co-doped analogous configurations are critically investigated employing density functional theory. As a consequence of inherent rectangular symmetry and direction-dependent behavior of the structures, anisotropic optical responses are obtained. The strain-induced optical responses further confirm these observations. Different positions of the optical peaks for distinct configurations lead to an elegant way of structural identifications. The absorption spectra of the structures reveal that low-energy optical transitions take place due to p z orbitals. Besides, static dielectric constant and refractive index are enhanced for the co-doped structures. Furthermore, the thermoelectric responses of the structures are explored by adapting the semi-classical Boltzmann transport equation. Importantly, a significantly higher figure of merit has been perceived, which is quite uncommon among graphene allotropes.

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Ab initio study of dielectric response of rippled graphene

Cited by 76 publications

References 39 publications

Many‐body effects in optical response of graphene‐based structures

Many‐body effects in optical response of graphene‐based structures

The structure and properties of graphene on gold nanoparticles

Optical and Thermoelectric Behavior of Phagraphene with Site‐Specific B‐N Co‐Doping

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