Optical conductivity of hydrogenated graphene from first principles

TL;DR

This study uses first-principles calculations to show how varying hydrogen coverage affects the optical conductivity of hydrogenated graphene, revealing potential for tunable optical properties and non-invasive coverage measurement.

Contribution

It provides a detailed first-principles analysis of how hydrogen coverage alters the optical conductivity of graphene, enabling tailored optical properties and experimental coverage assessment.

Findings

Hydrogen coverage significantly impacts optical conductivity across infrared, visible, and ultraviolet ranges.

Optical features vary with hydrogen coverage, allowing for tunable optical properties.

Reversible hydrogenation can be used to modify graphene's optical behavior.

Abstract

We investigate the effect of hydrogen coverage on the optical conductivity of single-side hydrogenated graphene from first principles calculations. To account for different degrees of uniform hydrogen coverage we calculate the complex optical conductivity for graphene supercells of various sizes, each containing a single additional hydrogen atom. We use the linearized augmented plane wave (LAPW) method, as implemented in the WIEN2k density functional theory code, to show that the hydrogen coverage strongly influences the complex optical conductivity and thus the optical properties, such as absorption, of hydrogenated graphene. We find that the optical conductivity of graphene in the infrared, visible, and ultraviolet range has different characteristic features depending on the degree of hydrogen coverage. This opens up new possibilities to tailor the optical properties of graphene by reversible hydrogenation, and to determine the hydrogen coverage of hydrogenated graphene samples in the experiment by contact-free optical absorption measurements.