The infrared spectra of ABC-stacking tri- and tetra-layer graphenes studied by first-principles calculations

TL;DR

This study uses first-principles calculations to analyze the infrared spectra of ABC-stacking tri- and tetra-layer graphene, revealing distinctive spectral features that depend on stacking sequence and number, aiding experimental identification.

Contribution

It provides detailed theoretical infrared spectra for ABC-stacking multilayer graphene, highlighting differences from AB-stacking and the impact of stacking on spectral anisotropy and sensitivity.

Findings

Distinct spectral peaks differentiate ABC from AB stacking

Spectra are highly sensitive to stacking number and orientation

Interlayer polarization affects spectral response

Abstract

The infrared absorption spectra of ABC-stacking tri- and tetra-layer graphenes are studied using the density functional theory. It is found that they exhibit very different characteristic peaks compared with those of AB-stacking ones, caused by the different stacking sequence and interlayer coupling. The anisotropy of the spectra with respect to the direction of the light electric field is significant. The spectra are more sensitive to the stacking number when the electric field is perpendicular to the graphene plane due to the interlayer polarization. The high sensitivities make it possible to identify the stacking sequence and stacking number of samples by comparing theory and experiment.