Atomistic insights into electron-phonon coupling in carbon-based nanomaterials

Abstract

Carbon-based nanomaterials, such as carbon nanotubes (CNTs) and graphene nanoribbons (GNRs), exhibit unique electronic properties influenced by electron-phonon (e-ph) coupling. This study provides atomistic insights into e-ph interactions in a (10, 0) zigzag CNT and a10-armchair GNR using full-band tight-binding simulations and phonon dispersion analysis. We quantify scattering rates, mobility, and thermal conductivity, revealing that CNTs achieve lower e-pH. scattering (~1012-1013s?1)due to tubular symmetry, yielding a mean free path of ~100 nm and thermal conductivity of ~2000 W/m· K. GNRs, however, experience enhanced scattering (~1.2 × 1013s?1) from edge-localized phonons, reducing mobility (~60 nm) and conductivity (~1500 W/m·K). At 300 K, phonon scattering dominates, with GNRs showing greater degradation due to edge effects, as depicted in Fig. 1 (phonon DOS). Lowering temperature to 77 K reduces scattering by 50%, improving transport in both systems, though GNRs remain edge-limited. These findings elucidate the role of atomic structure in e-pH. Coupling, suggesting edge passivation for GNR optimization and highlighting CNTs’ superiority in high-mobility applications. This work offers a framework for tailoring carbon nanomaterials for nanoelectronics and thermal management, addressing efficiency and scalability challenges.