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Understanding the fundamental link between structure and functionalization iscrucial for the design and optimization of functional materials, sincedifferent structural configurations could trigger materials to demonstratediverse physical, chemical, and electronic properties. However, the correlationbetween crystal structure and thermal conductivity (\k{appa}) remainsenigmatic. In this study, taking two-dimensional (2D) carbon allotropes asstudy cases, we utilize phonon Boltzmann transport equation (BTE) along withmachine learning force constant potential to thoroughly explore the complexfolding structure of pure sp2 hybridized carbon materials from the perspectiveof crystal structure, mode-level phonon resolved thermal transport, and atomicinteractions, with the goal of identifying the underlying relationship between2D geometry and \k{appa}. We propose two potential structure evolutionmechanisms for targeted thermal transport properties: in-plane and out-of-planefolding evolutions, which are generally applicable to 2D carbon allotropes. Itis revealed that the folded structure produces strong symmetry breaking, andsimultaneously produces exceptionally strongly suppressed phonon groupvelocities, strong phonon-phonon scattering, and weak phonon hydrodynamics,which ultimately lead to low \k{appa}. The insight into the folded effect ofatomic structures on thermal transport deepens our understanding of therelationship between structure and functionalization, which offersstraightforward guidance for designing novel nanomaterials with targeted\k{appa}, as well as propel developments in materials science and engineering.

Superfolded configuration induced low thermal conductivity in  two-dimensional carbon allotropes revealed via machine learning force  constant potential