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.

arXiv comment9 pages, 10 figures

References in corpus (18)

• Electric Field Effect in Atomically Thin Carbon Films
• The electronic properties of graphene
• Two-Dimensional Gas of Massless Dirac Fermions in Graphene
• BoltzTraP. A code for calculating band-structure dependent quantities
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Ultrathin epitaxial graphite: 2D electron gas properties and a route toward graphene-based nanoelectronics
• Optical Spectrum of MoS${}_2$: Many-body Effects and Diversity of Exciton States
• Strain-Engineering Anisotropic Electrical Conductance of Phosphorene and Few-Layer Black Phosphorus
• Bottom up synthesis of multifunctional nanoporous graphene
• Graphene Antidot Lattices - Designed Defects and Spin Qubits
• Strongly bound excitons in anatase TiO2 single crystals and nanoparticles
• The experimental observation of quantum Hall effect of l = 3 chiral charge carriers in trilayer graphene
• Carbon Phosphide Monolayer with Superior Carrier Mobility
• Weak Localization and Transport Gap in Graphene Antidot Lattices
• Nanoporous graphene: a 2D semiconductor with anisotropic mechanical, optical and thermal conduction properties
• Exciton Energy Spectra in Two-Dimensional Graphene Derivatives
• Charge-transfer exciton in La2CuO4 probed with resonant inelastic x-ray scattering
• Full-scale Simulation of Electron Transport in Nanoporous Graphene: Probing the Talbot Effect

Cited by in corpus (3)

• All-carbon approach to inducing electrical and optical anisotropy in graphene
• Flat bands without twists: periodic holey graphene
• Topological electronic states in holey graphyne