Computational Characterization of the Recently Synthesized Pristine and Porous 12-Atom-Wide Armchair Graphene Nanoribbon

Abstract

Recently synthesized Porous 12-Atom-Wide Armchair Graphene Nanoribbons Nano Lett. 2024, 24, 10718-10723 exhibit tunable properties through periodic porosity, enabling precise control over their electronic, optical, thermal, and mechanical behavior. This work presents a comprehensive theoretical characterization of pristine and porous 12-AGNRs based on density functional theory (DFT) and molecular dynamics (MD) simulations. DFT calculations reveal substantial electronic modifications, including band gap widening and the emergence of localized states. Analyzed within the Bethe-Salpeter equation (BSE) framework, optical properties highlight strong excitonic effects and significant absorption shifts. Thermal transport simulations indicate a pronounced reduction in conductivity due to enhanced phonon scattering at nanopores. At the same time, MD-based mechanical analysis shows decreased stiffness and strength while maintaining structural integrity. Despite these modifications, porous 12-AGNRs remain mechanically and thermally stable. These findings establish porosity engineering as a powerful strategy for tailoring graphene nanoribbons' functional properties, reinforcing their potential for nanoelectronic, optoelectronic, and thermal management applications.

arXiv comment11 pages and 5 figures

References in corpus (10)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Linear-scaling ab-initio calculations for large and complex systems
• Topological Band Engineering of Graphene Nanoribbons
• Optical properties of graphene nanoribbons: the role of many-body effects
• Isotopic effects on the thermal conductivity of graphene nanoribbons: localization mechanism
• Significant Reduction of Graphene Thermal Conductivity by Phononic Crystal Structure
• Thermal conductivity and thermal rectification of nanoporous graphene: A molecular dynamics simulation
• The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package
• Irida-Graphene Phonon Thermal Transport via Non-equilibrium Molecular Dynamics Simulations

Cited by in corpus (2)

• Strain-enhanced edge ferromagnetism and bipolar magnetic semiconducting behavior in Janus graphene nanoribbons
• Topology as a Design Variable for Multiproperty Engineering in Synthesized 4-5-6-8 Carbon Nanoribbons