N-, B-, P-, Al-, As-, Ga-graphdiyne/graphyne lattices: First-principles investigation of mechanical, optical and electronic properties

Abstract

Graphdiyne and graphyne are carbon-based two-dimensional (2D) porous atomic lattices, with outstanding physics and excellent application prospects for advanced technologies, like nanoelectronics and energy storage systems. During the last year, B- and N-graphdiyne nanomembranes were experimentally realized. Motivated by the latest experimental advances, in this work we predicted novel N-, B-, P-, Al-, As-, Ga-graphdiyne/graphyne 2D lattices. We then conducted density functional theory simulations to obtain the energy minimized structures and explore the mechanical, thermal stability, electronic and optical characteristics of these novel porous nanosheets. Acquired theoretical results reveal that the predicted carbon-based lattices are thermally stable. It was moreover found that these novel 2D nanostructures can exhibit remarkably high tensile strengths or stretchability. The electronic structure analysis reveals semiconducting electronic character for the predicted monolayers. Moreover, the optical results indicate that the first absorption peaks of the imaginary part of the dielectric function for these novel porous lattices along the in-plane directions are in the visible, IR and near-IR (NIR) range of light. This work highlights the outstanding properties of graphdiyne/graphyne lattices and recommends them as promising candidates to design stretchable energy storage and nanoelectronics systems.

References in corpus (17)

• Electric Field Effect in Atomically Thin Carbon Films
• Black phosphorus field-effect transistors
• Thermal Properties of Graphene, Carbon Nanotubes and Nanostructured Carbon Materials
• Ultrathin epitaxial graphite: 2D electron gas properties and a route toward graphene-based nanoelectronics
• Electron properties of fluorinated single-layer graphene transistors
• Graphyne- and Graphdiyne-based Nanoribbons: Density Functional Theory Calculations of Electronic Structures
• First-principles investigation of mechanical properties of silicene, germanene and stanene
• 2D Hydrogenated graphene-like borophene as a high capacity anode material for improved Li/Na ion batteries: A first principles study
• Boron-graphdiyne: superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ions storage
• N-Graphdiyne two-dimensional nanomaterials: Semiconductors with low thermal conductivity and high stretchability
• N-, P-, As-triphenylene-graphdiyne: Strong and stable 2D semiconductors with outstanding capacities as anodes for Li-ion batteries
• Theoretical Investigation: 2D N-Graphdiyne Nanosheets as Promising Anode Materials for Li/Na Rechargeable Storage Devices
• First Principles Investigation of Hydrogen Physical Adsorption on Graphynes' layers
• Graphdiyne as a Promising Substrate for Stabilizing Pt Nanoparticle Catalyst
• Anisotropic mechanical and optical response and negative Poissons ratio in Mo2C nanomembranes revealed by first-principles simulations
• Site-dependent hydrogenation on graphdiyne
• First-principles investigation of Ag-, Co-, Cr-, Cu-, Fe-, Mn-, Ni-, Pd- and Rh-hexaaminobenzene 2D metal-organic frameworks

Cited by in corpus (3)

• Thermal conductivity of graphene polymorphs and compounds: from C3N to graphdiyne lattices
• Ultrahigh carrier mobility, Dirac cone and high stretchability in pyrenyl and pyrazinoquinoxaline graphdiyne/graphyne nanosheets confirmed by first-principles
• Goos-Hänchen Shifts in Graphene with Spatially Modulated Potential