Optical absorption and conductivity in quasi-two-dimensional crystals from first principles: Application to graphene

Novko, Dino; Šunjić, Marijan; Despoja, Vito

doi:10.1103/physrevb.93.125413

Cited by 66 publications

(90 citation statements)

References 66 publications

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“…which corresponds to the experimentally measurable optical conductivity [20]. The optical longitudinal conductivity includes the interband transitions and the contribution of the intraband transitions, which leads to the fact that the Drude-like term is no longer relevant in this study since the momentum relaxation time is assumed to be infinite.…”

Section: B Current-current Response Tensormentioning

confidence: 99%

“…The aim of this paper is to explore the angle-resolved optical absorption and transmission of few-layer phosphorene. To do so, we use a recently proposed theoretical formulation [20]. In this theory, the current-current response tensor is calculated in the framework of ab initio density-functional theory (DFT) within a many-body random-phase approximation (RPA), where the electromagnetic interaction is mediated by the free-photon propagator.…”

Section: Introductionmentioning

confidence: 99%

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Optical absorption properties of few-layer phosphorene

Torbatian

Asgari

2018

Phys. Rev. B

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We investigate the optical absorption and transmission of few-layer phosphorene in the framework of ab initio density functional simulations and many-body perturbation theory at the level of random phase approximation. In bilayer phosphorene, the optical transition of the valence band to the conduction band appears along the armchair direction at about 0.72 eV, while it is absent along the zigzag direction. This phenomenon is consistent with experimental observations. The angle-resolved optical absorption in few-layer phosphorene shows that it is transparent when illuminated by near grazing incidence of light. Also, there is a general trend of an increase in the absorption by increasing the number of layers. Our results show that the bilayer phosphorene exhibits greater absorbance compared to that of bilayer graphene in the ultraviolet region. Moreover, the maximal peak in the calculated absorption of bilayer MoS2 is in the visible region, while bilayer graphene and phosphorene are transparent. Besides, the collective electronic excitations of few-layer phosphorene are explored. An optical mode (in-phase mode) that follows a low-energy √ q dependence for all structures, and another which is a damped acoustic mode (out-of-phase mode) with linear dispersion for multilayer phosphorene are obtained. The anisotropy of the band structure of few-layer phosphorene along the armchair and zigzag directions is manifested in the collective plasmon excitations.

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Section: B Current-current Response Tensormentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Optical absorption properties of few-layer phosphorene

Torbatian

Asgari

2018

Phys. Rev. B

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“…In this paper, we use our recently proposed theoretical formulation [14] to investigate angle-resolved optical absorption and transmission in MoS 2 . We also make a brief comparison with the optical properties in graphene, studied in detail in other theoretical and experimental investigations [4,[15][16][17][18].…”

Section: Introductionmentioning

confidence: 99%

Optical absorption and transmission in a molybdenum disulfide monolayer

2016

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Our recently proposed theoretical formulation [presented in D. Novko et al., Phys. Rev. B 93, 125413 (2016)] is used to study optical absorption and transmission in molybdenum disulfide (MoS 2 ) monolayer as a function of incident photon energy and angle. The investigation is not focused on exploration of well-documented spin-orbit split excitons around optical absorption onset, but rather on the most intensive features in absorption spectrum in the visible and near-ultraviolet photon energy range (1.7-4 eV). It is shown that three most intensive peaks, at 2.7, 3.1, and 3.7 eV, result from transitions between Mo(d) and S(p) valence and conduction bands and that the character of their charge/current density fluctuations is intrinsically in plane, located in the molybdenum plane. This also implies that MoS 2 monolayer is completely transparent when illuminated by grazing incidence p-polarized light. The validity of the presented results is supported by our effective two-band tight-binding model and finally by good agreement with some recent experimental results.

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“…Thermally excited charge. The effective number of conductive carriers, which usually enters the directcurrent and optical intraband conductivity, is given with the following expression [40,58] n eff · V = nk − ∂f nk ∂ε nk |J nk | 2 .…”

Section: Methodsmentioning

confidence: 99%

“…The current vertex functions J τ nmk are calculated as in Ref. [40]. The electron-phonon scattering rates G op and G l are calculated by using the Eliashberg function, which is compute on (300 × 300 × 1) and (30 × 30 × 1) electron and phonon momentum grids, respectively.…”

Section: Methodsmentioning

confidence: 99%

Phonon-assisted processes in the ultraviolet-transient optical response of graphene

Novko

Kralj

2019

npj 2D Mater Appl

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Many recent experiments investigated potential and attractive means of modifying many-body interactions in two-dimensional materials through time-resolved spectroscopy techniques. However, the role of ultrafast phonon-assisted processes in two-dimensional systems is rarely discussed in depth. Here, we investigate the role of electron-phonon interaction in the transient optical absorption of graphene by means of first-principles methods. It is shown at equilibrium that the phonon-assisted transitions renormalize significantly the electronic structure. As a result, absorption peak around the Van Hove singularity broadens and redshifts by around 100 meV. In addition, temperature increase and chemical doping are shown to notably enhance these phonon-assisted features. In the photoinduced transient response we obtain spectral changes in close agreement with the experiments, and we associate them to the strong renormalization of occupied and unoccupied π bands, which predominantly comes from the coupling with the zone-center E2g optical phonon. Our estimation of the Coulomb interaction effects shows that the phonon-assisted processes can have a dominant role even in the subpicosecond regime. arXiv:1911.04826v1 [cond-mat.mtrl-sci]

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Optical absorption and conductivity in quasi-two-dimensional crystals from first principles: Application to graphene

Cited by 66 publications

References 66 publications

Optical absorption properties of few-layer phosphorene

Optical absorption properties of few-layer phosphorene

Optical absorption and transmission in a molybdenum disulfide monolayer

Phonon-assisted processes in the ultraviolet-transient optical response of graphene

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