Gomes Djardiel S, Felix Isaac M, Radel Willian F, Dias Alexandre C, Junior Luiz A Ribeiro, Junior Marcelo L Pereira
Department of Applied Physics, State University of Campinas, Gleb Wataghin Institute of Physics, Campinas, São Paulo 13083-859, Brazil.
University of Brasília, Faculty UnB Planaltina, Materials Science Postgraduate Program, Brasília, Federal District 70910-900 Brazil.
Nano Lett. 2025 May 28;25(21):8596-8603. doi: 10.1021/acs.nanolett.5c01319. Epub 2025 May 7.
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 and porous 12-AGNRs based on density functional theory (DFT) and molecular dynamics simulations. DFT calculations reveal substantial electronic modifications, including band gap widening and the emergence of localized states. Analyzed within the Bethe-Salpeter equation framework, the 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 the nanopores. At the same time, MD-based mechanical analysis shows decreased stiffness and strength while maintaining the 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.
最近合成的具有12个原子宽度的扶手椅型多孔石墨烯纳米带（12-AGNRs）通过周期性孔隙率展现出可调节的性质，从而能够精确控制其电学、光学、热学和力学行为。这项工作基于密度泛函理论（DFT）和分子动力学模拟，对原始的和多孔的12-AGNRs进行了全面的理论表征。DFT计算揭示了显著的电子修饰，包括带隙变宽和局域态的出现。在贝叶斯-萨尔皮特方程框架内进行分析，光学性质突出了强激子效应和显著的吸收峰位移。热输运模拟表明，由于纳米孔处声子散射增强，热导率显著降低。与此同时，基于分子动力学的力学分析表明，在保持结构完整性的同时，刚度和强度降低。尽管有这些修饰，多孔12-AGNRs在力学和热学上仍然稳定。这些发现确立了孔隙率工程作为一种强大的策略，用于定制石墨烯纳米带的功能特性，增强了它们在纳米电子、光电子和热管理应用中的潜力。
