Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspective.

ABSTRACT: Nanotubes, with their high aspect ratio and tunable thermal conductivities, are promising nanoscale heat-management components. However, their performance is often constrained by thermal resistance arising from structural defects or interfaces. Here, we examine how structural symmetry influences thermal transport through defect-laden sections. We introduce a framework that integrates representation theory with a mode-resolved Green's function approach, enabling symmetry-resolved analysis of phonon transmission in quasi-1D systems. To capture the intrinsic symmetries of such systems and avoid artifacts, we employ line-group theory, which introduces quantum numbers that partition phonon branches into symmetry-defined subsets for clearer mode classification. Force constants and phonons are ob

SUBMITTER: Cen YJ 

PROVIDER: S-EPMC12789030 | biostudies-literature | 2026

REPOSITORIES: biostudies-literature