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

Abstract

This paper gives a theoretical formulation of the electromagnetic response of the quasi-two-dimensional (Q2D) crystals suitable for investigation of optical activity and polariton modes. The response to external electromagnetic field is described by current-current response tensor ${\Pi }_{\mu \nu }$ calculated by solving the Dyson equation in the random phase approximation (RPA), where current-current interaction is mediated by the photon propagator $D_{\mu \nu }$. The irreducible current-current response tensor ${\Pi }_{\mu \nu }^0$ is calculated from the {\em ab initio} Kohn-Sham (KS) orbitals. The accuracy of ${\Pi }_{\mu \nu }^0$ is tested in the long wavelength limit where it gives correct Drude dielectric function and conductivity. The theory is applied to the calculation of optical absorption and conductivity in pristine and doped single layer graphene and successfully compared with previous calculations and measurements.

References in corpus (27)

• Electric Field Effect in Atomically Thin Carbon Films
• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Universal Dynamic Conductivity and Quantized Visible Opacity of Suspended Graphene
• Suspended Graphene: a bridge to the Dirac point
• Measurement of the Optical Conductivity of Graphene
• Dielectric function, screening, and plasmons in 2D graphene
• Graphene Plasmonics for Terahertz to Mid-Infrared Applications
• Temperature dependent transport in suspended graphene
• Universal dynamical conductance in graphite
• The optical conductivity of graphene in the visible region of the spectrum
• A new electromagnetic mode in graphene
• Space-time dispersion of graphene conductivity
• Excitonic Effects on the Optical Response of Graphene and Bilayer Graphene
• Unusual Microwave Response of Dirac Quasiparticles in Graphene
• On the minimal conductivity of graphene
• Robust Transport Properties in Graphene
• The random phase approximation applied to solids, molecules, and graphene-metal interfaces: From weak to strong binding regimes
• Linear response of doped graphene sheets to vector potentials
• Changing character of electronic transitions in graphene: From single particle excitations to plasmons
• Plasmons in layered structures including graphene
• Electronic excitations in quasi-2D crystals: What theoretical quantities are relevant to experiment?
• Dynamical polarization of graphene under strain
• Dynamical current-current correlation of the hexagonal lattice and graphene
• Damping effects in hole-doped graphene: the relaxation-time approximation
• Density-functional calculation of static screening in 2D materials: the long-wavelength dielectric function of graphene
• Effect of uniaxial strain on the Drude weight of graphene
• Negative static permittivity and violation of Kramers-Kronig relations in quasi-two-dimensional crystals

Cited by in corpus (19)

• Dopant-induced plasmon decay in graphene
• Optical absorption properties of few-layer phosphorene
• Tunable Low-Loss Hyperbolic Plasmon Polaritons in a T${}_d$-WTe${}_2$ Single Layer
• Hyperbolic plasmon modes in tilted Dirac cone phases of borophene
• Phonon-assisted processes in the ultraviolet transient optical response of graphene
• Strong two-dimensional plasmon in Li-intercalated hexagonal boron-nitride film with low damping
• Ab initio study of electromagnatic modes in two-dimensional semiconductors: Application to doped phosphorene
• Unconventional Thermophotonic Charge Density Wave
• Cavity exciton-polaritons in two-dimensional semiconductors from first principles
• First-principles study of ultrafast dynamics of Dirac plasmon in graphene
• Comment on arXiv:0709.3700 "Orientation dependence of the optical spectra in graphene at high frequencies"
• First-principles calculations of electrical conductivities of edge-modified graphene nanoribbons: strain effect
• Electro-Optics of Current-carrying Graphene
• UV active plasmons in alkali and alkaline earth intercalated graphene
• Quantum friction between oscillating crystal slabs: Graphene monolayers on dielectric substrates
• Low-loss two-dimensional plasmon modes in antimonene
• LCAO-TDDFT-$k$-$\omega$: Spectroscopy in the Optical Limit
• Nonperturbative quantum theory of multiplasmonic electron emission from surfaces: Gauge-specific cumulant expansions vs. Volkov ansatz over plasmonic coherent states
• Electron emission from plasmonically induced Floquet bands at metal surfaces