Electrochemical intercalation of atomically thin 1D van der Waals MoS₂

Electrochemical doping provides a robust means to improve and efficiently control carrier dynamics in materials. Here, we design coaxially wrapped single-layer 2D-based (1D van der Waals) MoS₂ with (8,8) chirality index. We exploit the intrinsic hollow structure to engineer new physics through electrochemical intercalation with atoms of Li and zero-valent Cu atoms. Our first-principles modeling based on the hybrid functional show that (8,8) 1D vdW MoS₂ is a semiconductor with a bandgap E_g~1.27 eV and work function Φ~5.67 eV. Both the intercalants electrostatically doped the host and showed n-type conductivity, which is consistent with the lowering of the work function ΔΦ~0.78 eV (0.30 eV) in the Li (Cu) doped sample. While zero-valent Cu led to a reduction of E_g~0.43 eV and unpolarized ground state, Li intercalation manifested a magnetic ground state with a magnetic moment μ~0.81 μ_B.