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    Phonon transport in 1T and 1H−NiTe2 under the dominance of anharmonicity and electron-phonon coupling

    Xue Cheng1, Guangwu Zhang2, Ziman Wang1,3, and Xinyu Wang1,3,*

    • *Contact author: xyw@sdu.edu.cn

    Phys. Rev. Materials 10, 074003 – Published 15 July, 2026

    DOI: https://doi.org/10.1103/cyx1-s9zk

    Abstract

    Recently, NiTe2 has emerged as a representative metallic transition-metal dichalcogenide (TMD), owing to its tunable electronic transport, high current-carrying capability, and experimental accessibility. However, its phonon transport behavior remains unclear. Here, we employ first-principles calculations to investigate the lattice thermal conductivity (kp) of both 1T and 1H phases for NiTe2. Our results show that in 1T phase, four-phonon (4ph) processes reduce kp by up to 58.2%, lowering kp from 3.79/4.69 to 1.70/1.96 W m−1 K−1 along the armchair/zigzag directions. Electron-phonon interaction (EPI) leads to an additional maximum 29.5% suppression, reducing kp to 0.58 W m−1 K−1 at a carrier concentration of 1 × 1014 cm−2 in n-type 1T-NiTe2. In contrast, the 1H phase exhibits a more moderate decrease, with kp reduced from 3.61 to 2.44 W m−1 K−1 by 4ph scattering. The most distinct EPI effect in 1H-NiTe2 occurs in the intrinsic state, further reducing kp to 1.57 W m−1 K−1. The more pronounced suppression in kp in 1T-NiTe2 originates from the larger phonon band gap and higher electronic density of states compared with 1H-NiTe2. Our results suggest viable routes to tune phonon transport in TMDs via phase control and carrier engineering.

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