Higher order anharmonicity and polymorphism in the lattice thermal conductivity of transition metal dichalcogenides
Abstract
We present a comprehensive {\it ab initio} study of the effect of higher-order anharmonicity and polymorphism on the lattice thermal conductivity, κ, of single-layer transition metal dichalcogenides. We show that four-phonon processes are responsible for an additional suppression of κ ranging from 15\% to 35\% in the ground-state 2H phase. Conversely, their effect is almost negligible on the thermodynamically competitive \1Tp\ phase. The κ difference between the 2H higher-conductivity phase and the \1Tp\ lower-conductivity phase can be exploited for the design of thermal switches that may find applications in thermal management and in the development of phonon-based logic elements, particularly in the case of tellurides, where field-controlled ultrafast and reversible phase transitions have already been demonstrated experimentally.
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BibTeX
@misc{loletti2026higher,
title = {{Higher order anharmonicity and polymorphism in the lattice thermal conductivity of transition metal dichalcogenides}},
author = {Marta Loletti and Qi Ren and Zhuyao Chang and Rajan Kumar and Nemo McIntosh and Martí Raya-Moreno and Ankit Jain and Zhao Liu and Riccardo Rurali},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.17270},
eprint = {2609.17270},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.17270},
}
RIS
TY - UNPB
TI - Higher order anharmonicity and polymorphism in the lattice thermal conductivity of transition metal dichalcogenides
AU - Marta Loletti
AU - Qi Ren
AU - Zhuyao Chang
AU - Rajan Kumar
AU - Nemo McIntosh
AU - Martí Raya-Moreno
AU - Ankit Jain
AU - Zhao Liu
AU - Riccardo Rurali
PY - 2026
DA - 2026/09/15
PB - arXiv
DO - 10.48550/arxiv.2609.17270
UR - https://arxiv.org/abs/2609.17270
AB - We present a comprehensive {\it ab initio} study of the effect of higher-order anharmonicity and polymorphism on the lattice thermal conductivity, κ, of single-layer transition metal dichalcogenides. We show that four-phonon processes are responsible for an additional suppression of κ ranging from 15\% to 35\% in the ground-state 2H phase. Conversely, their effect is almost negligible on the thermodynamically competitive \1Tp\ phase. The κ difference between the 2H higher-conductivity phase and the \1Tp\ lower-conductivity phase can be exploited for the design of thermal switches that may find applications in thermal management and in the development of phonon-based logic elements, particularly in the case of tellurides, where field-controlled ultrafast and reversible phase transitions have already been demonstrated experimentally.
ER -