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posted on 2025-10-01, 12:10 authored by Haoran Wei, Weiwei Xu, Xin Jin, Xianyong Ding, Li Shi, Yuanhao Duan, Xiaoliang Xiao, Jing Fan, Rui Wang, Xiaozhi Wu
In this Supplementary Material, we provide detailed computational methods of computational methods include first-principles calculations, phonon thermal conductivity and unified theory, the convergence tests of q-point meshes, the description of electronic structure, lattice thermal conductivity of intrinsic monolayer MoS$_2$, the lattice parameters, bond length for monolayer MoS$_2$ and WS$_2$ in NS and two-SFs structures, the band structures with/without SOC, 3D band structures, electron localization function (ELF) map, the \textit{ab initio} molecular dynamics (AIMD) simulationsand cumulative $\kappa_L$ with respect to the phonon frequency of two-SFs MoS$_2$ and two-SFs WS$_2$. The phonon group velocities, specific heat, and cumulative $\kappa_L$ of intrinsic MoS$_2$ and two-SFs MoS$_2$.

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