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

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