Optical excitations and thermoelectric properties of 2D holey graphene

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.

9 pages, 10 figures

References in corpus (9)

• Electric Field Effect in Atomically Thin Carbon Films
• The electronic properties of graphene
• BoltzTraP. A code for calculating band-structure dependent quantities
• Ultrathin epitaxial graphite: 2D electron gas properties and a route toward graphene-based nanoelectronics
• Strain-Engineering Anisotropic Electrical Conductance of Phosphorene and Few-Layer Black Phosphorus
• Graphene Antidot Lattices - Designed Defects and Spin Qubits
• Weak Localization and Transport Gap in Graphene Antidot Lattices
• Nanoporous graphene: a 2D semiconductor with anisotropic mechanical, optical and thermal conduction properties
• Charge-transfer exciton in La2CuO4 probed with resonant inelastic x-ray scattering