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

Nano Letters, Journal Year: 2025, Volume and Issue: unknown

Published: May 7, 2025

Recently synthesized porous 12-atom-wide armchair graphene nanoribbons (12-AGNRs) 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 12-AGNRs based on density functional theory (DFT) molecular dynamics simulations. DFT calculations reveal substantial electronic modifications, including band gap widening the emergence localized states. Analyzed within Bethe-Salpeter equation framework, optical highlight strong excitonic effects significant absorption shifts. Thermal transport simulations indicate pronounced reduction in conductivity due to enhanced phonon scattering at nanopores. At same time, MD-based analysis shows decreased stiffness strength while maintaining structural integrity. Despite these remain mechanically thermally stable. These findings establish porosity engineering as powerful strategy for tailoring nanoribbons' properties, reinforcing potential nanoelectronic, optoelectronic, thermal management applications.

Language: Английский

From empirical to machine learning potentials: Unraveling the physical properties of grapheneplus —A novel half-auxetic 2D carbon nanosheet

Computational Materials Science, Journal Year: 2025, Volume and Issue: 257, P. 113996 - 113996

Published: May 31, 2025

Language: Английский