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 (k) of both 1T and 1H phases for NiTe₂. Our results show that in 1T phase, four-phonon (4ph) processes reduce k by up to 58. 2%, lowering k 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 k to 0. 58 W m^-1 K^-1 at a carrier concentration of 1 10^14 cm^-2 in n-type 1T-NiTe₂. In contrast, the 1H phase exhibits a more moderate decrease, with k 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 k to 1. 57 W m^-1 K^-1. The more pronounced suppression in k 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.
Cheng et al. (Wed,) studied this question.