Theoretical electron energy loss spectroscopy of isolated graphene

Abstract

A thorough understanding of the electronic structure is a necessary first step for the design of nanoelectronics, chemical/bio-sensors, electrocatalysts, and nanoplasmonics using graphene. As such, theoretical spectroscopic techniques to describe collective excitations of graphene are of fundamental importance. Starting from density functional theory (DFT), linear response time dependent DFT in frequency-reciprocal space within the random phase approximation (TDDFT-RPA) is used to describe the loss function -Im{1/ε(q,ω)} for isolated graphene. To ensure any spurious interactions between layers are removed, both a radial cutoff of the Coulomb kernel, and extra vacuum directly at the TDDFT-RPA level are employed. A combination of both methods is found to provide a correct description of the electron energy loss spectra of isolated graphene, at a significant reduction in computational cost compared to standard methods.

6 pages, 5 figures, International Winter School on Electronic Properties of Novel Materials (IWEPNM) 2014

References in corpus (5)

• Electric Field Effect in Atomically Thin Carbon Films
• The electronic properties of graphene
• Two Dimensional Atomic Crystals
• Dirac Cones and Minigaps for Graphene on Ir(111)
• Linear density response function in the projector-augmented wave method: Applications to solids, surfaces, and interfaces

Cited by in corpus (5)

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• First-principles calculations and model analysis of plasmon excitations in graphene
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• Tailoring a Molecule's Optical Absorbance Using Surface Plasmonics
• Ab initio study of angle-resolved electron reflection spectroscopy of few-layer graphene