Export citation

Export citation

Choose format for download:

Download Citation

    Phonon-mediated thermal transport in two-dimensional MoSe2 at cryogenic temperatures from accelerated ab initio calculations

    Xinyu Zhang1, Cheng Shao2,*, and Hua Bao1,†

    • *Contact author: cheng.shao@iat.cn
    • †Contact author: hua.bao@sjtu.edu.cn

    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 MoSe2 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 T3 dependence, 2D MoSe2 ribbons exhibit no well-defined Casimir regime; instead, their thermal conductivity follows geometry-sensitive power-law scaling ranging from T1.9 to T0.7. 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.

    Physics Subject Headings (PhySH)

    Authorization Required

    We need you to provide your credentials before accessing this content.

    References (Subscription Required)

    Outline

    Information

    Sign In to Your Journals Account

    Filter

    Filter

    Article Lookup

    Enter a citation