Abstract

This work presents a comprehensive theoretical characterization of pristine and porous 12-atom-wide armchair graphene nanoribbons (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. Optical properties are analyzed within the Bethe-Salpeter equation (BSE) framework, highlighting strong excitonic effects and significant absorption shifts. Thermal transport simulations indicate reduced conductivity due to enhanced phonon scattering at nanopores, and MD-based mechanical analysis shows decreased stiffness and strength while maintaining structural integrity. Despite these modifications, porous 12-AGNRs remain mechanically and thermally stable.

Abstract

This work presents a comprehensive theoretical characterization of pristine and porous 12-atom-wide armchair graphene nanoribbons (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. Optical properties are analyzed within the Bethe-Salpeter equation (BSE) framework, highlighting strong excitonic effects and significant absorption shifts. Thermal transport simulations indicate reduced conductivity due to enhanced phonon scattering at nanopores, and MD-based mechanical analysis shows decreased stiffness and strength while maintaining structural integrity. Despite these modifications, porous 12-AGNRs remain mechanically and thermally stable.

Abstract

This work presents a comprehensive theoretical characterization of pristine and porous 12-atom-wide armchair graphene nanoribbons (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. Optical properties are analyzed within the Bethe-Salpeter equation (BSE) framework, highlighting strong excitonic effects and significant absorption shifts. Thermal transport simulations indicate reduced conductivity due to enhanced phonon scattering at nanopores, and MD-based mechanical analysis shows decreased stiffness and strength while maintaining structural integrity. Despite these modifications, porous 12-AGNRs remain mechanically and thermally stable.

Abstract

This work presents a comprehensive theoretical characterization of pristine and porous 12-atom-wide armchair graphene nanoribbons (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. Optical properties are analyzed within the Bethe-Salpeter equation (BSE) framework, highlighting strong excitonic effects and significant absorption shifts. Thermal transport simulations indicate reduced conductivity due to enhanced phonon scattering at nanopores, and MD-based mechanical analysis shows decreased stiffness and strength while maintaining structural integrity. Despite these modifications, porous 12-AGNRs remain mechanically and thermally stable.