Phonon-mediated thermal transport in two-dimensional at cryogenic temperatures from accelerated ab initio calculations
Phys. Rev. B 113, 214309 – Published 10 June, 2026
DOI: https://doi.org/10.1103/k2rl-zx9x
Abstract
Understanding thermal transport in two-dimensional (2D) materials at cryogenic temperatures is essential for emerging low-temperature nanoelectronics, yet remains largely unexplored because of the lack of a predictive theoretical framework. Here, we develop a rigorous, accelerated, mode-resolved first-principles approach that enables the quantitative prediction of thermal conductivity in 2D materials down to 5 K. Using monolayer ribbons as a model system, we explicitly account for anharmonic, isotope, and boundary scattering, as well as finite-size effect, going beyond the conventional Matthiessen approximation. We reveal qualitatively distinct transport physics arising from reduced dimensionality. Unlike three-dimensional (3D) systems, where boundary-limited transport approaches the conventional Casimir regime with a dependence, 2D ribbons exhibit no well-defined Casimir regime; instead, their thermal conductivity follows geometry-sensitive power-law scaling ranging from to . In addition, strain effects exhibit strong temperature- and size-dependent behavior. Strain effects are modest in nanoscale ribbons (∼100 nm) in which harmonic properties dominate, but enhance out-of-plane flexural branch phonon scattering in larger samples (∼1 mm), reducing conductivity by up to 50% at low temperatures. These results establish a quantitative framework for cryogenic heat transport in 2D materials with direct implications for the design of cryogenic 2D devices.