Ultrahigh carrier mobility, Dirac cone and high stretchability in pyrenyl and pyrazinoquinoxaline graphdiyne/graphyne nanosheets confirmed by first-principles

Abstract

Graphdiyne nanomaterials are low density and highly porous carbon-based two-dimensional (2D) materials, with outstanding application prospects for electronic and energy storage/conversion systems. In two latest scientific advances, large-area pyrenyl graphdiyne (Pyr-GDY) and pyrazinoquinoxaline graphdiyne (PQ-GDY) nanosheets have been successfully fabricated. As the first theoretical study, herein we conduct first-principles simulations to explore the stability and electronic, optical and mechanical properties of Pyr-GDY, N-Pyr-GDY, PQ-GDY and N-Pyr-GYN monolayers. We particularly examine the intrinsic properties of PQ-graphyne (PQ-GYN) and Pyr-graphyne (Pyr-GYN) monolayers. Acquired results confirm desirable dynamical and thermal stability and high mechanical strength of these novel nanosheets, owing to their strong covalent networks. We show that Pyr-based lattices can show high stretchability. Analysis of optical results also confirm the suitability of Pyr- and PQ-GDY/GYN nanosheets to adsorb in the near-IR, visible, and UV range of light. Notably, PQ-GDY is found to exhibit distorted Dirac cone and highly anisotropic fermi velocities. First-principles results reveal ultrahigh carrier mobilities along the considered nanoporous nanomembranes, particularly PQ-GYN monolayer is predicted to outperform phosphorene and MoS2. Acquired results introduce pyrenyl and pyrazinoquinoxaline graphyne/graphyne as promising candidates to design novel nanoelectronics and energy storage/conversion systems.

References in corpus (16)

• Electric Field Effect in Atomically Thin Carbon Films
• The electronic properties of graphene
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Moment Tensor Potentials: a class of systematically improvable interatomic potentials
• Phagraphene: A Low-energy Graphene Allotrope composed of 5-6-7 Carbon Rings with Distorted Dirac Cones
• Graphyne- and Graphdiyne-based Nanoribbons: Density Functional Theory Calculations of Electronic Structures
• Mobility anisotropy of two-dimensional semiconductors
• Boron-graphdiyne: superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ions storage
• N-, P-, As-triphenylene-graphdiyne: Strong and stable 2D semiconductors with outstanding capacities as anodes for Li-ion batteries
• Thermal conductivity of graphene polymorphs and compounds: from C3N to graphdiyne lattices
• First Principles Investigation of Hydrogen Physical Adsorption on Graphynes' layers
• Graphdiyne as a Promising Substrate for Stabilizing Pt Nanoparticle Catalyst
• N-, B-, P-, Al-, As-, Ga-graphdiyne/graphyne lattices: First-principles investigation of mechanical, optical and electronic properties
• Site-dependent hydrogenation on graphdiyne
• Mechanical responses of two-dimensional MoTe2; pristine 2H, 1T and 1T' and 1T'/2H heterostructure
• A Structural Insight into Mechanical Strength of Graphene-like Carbon and Carbon Nitride Networks

Cited by in corpus (2)

• Ultrahigh thermal conductivity and strength in direct-gap semiconducting graphene-like BC6N: A first-principles and classical investigation
• Effective acetylene length dependence of the elastic properties of different kinds of graphynes