Theoretical electron energy loss spectroscopy of isolated graphene

TL;DR

This paper develops a theoretical method using TDDFT-RPA with Coulomb cutoff and vacuum techniques to accurately compute electron energy loss spectra of isolated graphene, reducing computational costs.

Contribution

It introduces a combined approach with Coulomb cutoff and vacuum to improve efficiency and accuracy in simulating graphene's electron energy loss spectra.

Findings

Combined Coulomb cutoff and vacuum methods yield accurate spectra.

Significant reduction in computational cost achieved.

Method effectively removes interlayer interaction artifacts.

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/{\epsilon}(q,{\omega})} 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.