Phonon Localization and a Boson-Peak-Like Anomaly in Twisted Penta-PdSe<sub>2</sub> Bilayer.
basic_science · Level V
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- Record sourced from PubMed, PMID 40350656.
- Also identified by DOI 10.1021/acs.nanolett.5c01621.
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Abstract
With the emergence of twistronics, twisting has been employed to manipulate phonon-phonon interactions in 2D-layered systems. However, due to the complexity of twisted structures, twisting-induced phonon localization and Boson-peak-like (BP-like) anomalies have not yet been reported. In this work, using machine-learning-supported molecular dynamics, we study the impact of interlayer twisting on the phonon properties in bilayer pentagonal PdSe<sub>2</sub> (penta-PdSe<sub>2</sub>) with multiple twist angles. We find that twisting reduces the in-plane thermal conductivity by up to 78.62%, while significantly enhancing the phonon coherent thermal conductivity contribution from 21.75% to 85.40%. Furthermore, by analyzing the vibrational density of states and localized shear strain distribution, we demonstrate that twisting introduces the inhomogeneous shear modulus distribution, causing phonon localization and a BP-like anomaly in twisted penta-PdSe<sub>2</sub> bilayers. These findings show that twisting becomes a new variable for producing a BP-like anomaly, different from the conventional strategies by using disorder, defects, or doping.