Optical excitations and thermoelectric properties of 2D holey graphene

TL;DR

This study uses first-principles calculations to explore the structural, electronic, optical, and thermoelectric properties of holey graphene, revealing its potential for optoelectronic and energy applications due to its direct band gap and strong optical absorption.

Contribution

It provides a comprehensive theoretical analysis of holey graphene's properties, including optical excitations and thermoelectric performance, with results aligning well with experimental data.

Findings

Holey graphene has a direct band gap of 0.65 eV (PBE) and 0.95 eV (HSE06).

Optical gap is 1.28 eV with an excitonic binding energy of 80 meV.

Thermoelectric figure of merit ZT_e is 1.13, indicating good thermoelectric performance.

Abstract

Recently, holey graphene (HG) has successfully synthesized at atomic precision of hole size and shape. This shows interesting physical and chemical properties for energy and environmental applications. Shaping of the pores also transforms semimetallic graphene to semiconductor holey graphene, which opens new door for its use in electronic applications. We systematically investigated the structural, electronic, optical and thermoelectric properties of HG structure using first-principles calculations. HG was found to have a direct band gap with 0.65 eV (PBE functional), 0.95 eV (HSE06 functional) and HSE06 functional is in good agreement with experimental results. For the optical properties, we use single-shot G0W0 calculations by solving the Bethe-Salpeter equation to determining the intralayer excitonic effects. From the absorption spectrum, we obtained the optical gap of 1.28 eV and a week excitonic binding energy of 80 meV. We have found the large values of thermopower of 1662.59 $\mu$V/K and better electronic figure of merit, ZT$_{e}$ as 1.13 from the investigated thermoelectric properties. Our investigations exhibit strong and broad optical absorption in the visible light region, which makes HG monolayer a promising candidate for optoelectronic and thermoelectric applications.