Youtong Su, Shihan Yan, Kai Ren, Wenwu Jiang, Huasong Qin
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Optical phonon-driven modulation of interlayer thermal transport in stacked diamane
In this work, we systematically investigate the cross-plane thermal conductivity in stacked diamane via molecular dynamics simulations, focusing on the effects of stacking orientation, external pressure, interlayer coupling strength, and twist angle. By combining spectral heat current decomposition and spectral energy density analysis, we identify high-frequency optical phonons within 10–15 THz as the dominant heat carriers across interfaces—a selectivity arising from interfacial hydrogen termination that strengthens the coupling of these modes. Their lifetimes and coupling strengths are highly sensitive to structural configuration and mechanical modulation. Our results reveal that parallel stacking, increased pressure, and stronger interlayer coupling significantly enhance thermal conductivity by stabilizing optical modes and suppressing phonon scattering. In contrast, increasing the twist angle introduces structural incommensurability, which reduces phonon lifetimes and leads to substantial suppression of thermal transport. These findings underscore the pivotal role of optical phonons in governing interfacial thermal transport as well as establish an optimal strategy for engineering thermal conductivity in 2D vdW materials.
期刊介绍:
Applied Physics Letters (APL) features concise, up-to-date reports on significant new findings in applied physics. Emphasizing rapid dissemination of key data and new physical insights, APL offers prompt publication of new experimental and theoretical papers reporting applications of physics phenomena to all branches of science, engineering, and modern technology.
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Fast Track articles are invited original research articles that report results that are particularly novel and important or provide a significant advancement in an emerging field. Because of the urgency and scientific importance of the work, the peer review process is accelerated. If, during the review process, it becomes apparent that the paper does not meet the Fast Track criterion, it is returned to a normal track.