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Phonon Localization and a Boson-Peak-Like Anomaly in Twisted Penta-PdSe2 Bilayer
Chenxin Zhang1, Yanyan Chen1, Qian Wang1
1School of Materials Science and Engineering, Peking University, Beijing 100871, China.
Twisting bilayer pentagonal PdSe2 reduces thermal conductivity while enhancing coherent transport. This study reveals twisting induces phonon localization and a Boson-peak-like anomaly in 2D materials.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Nanotechnology
Background:
- Twistronics enables phonon manipulation in 2D materials.
- Twisting-induced phonon localization and Boson-peak-like anomalies remain underexplored.
Purpose of the Study:
- Investigate the impact of interlayer twisting on phonon properties in bilayer pentagonal PdSe2 (penta-PdSe2).
- Explore twisting as a novel method for inducing Boson-peak-like anomalies.
Main Methods:
- Machine-learning-supported molecular dynamics simulations.
- Analysis of vibrational density of states and localized shear strain distribution.
Main Results:
- Interlayer twisting reduces in-plane thermal conductivity by up to 78.62%.
- Phonon coherent thermal conductivity contribution increases from 21.75% to 85.40%.
- Twisting induces inhomogeneous shear modulus distribution, leading to phonon localization and a Boson-peak-like anomaly.
Conclusions:
- Twisting is a new strategy for generating Boson-peak-like anomalies in 2D materials.
- This work expands the understanding of twistronics beyond electronic properties.
- Findings offer new avenues for thermal management in 2D layered systems.
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