Accepted Paper

First-principles insights into N $_{2}$ H $_{4}$ -assisted exfoliation of Cu $_{x}$ TiSe $_{2}$

G. N. Molina, A. Rosa, M. Otero, G. Karapetrov, and G. M. Morales

Phys. Rev. B - Accepted 5 October, 2026

DOI: https://doi.org/10.1103/w827-tsdd

Abstract

The atomistic mechanisms governing solvent-mediated exfoliation of transition metal dichalcogenides remain poorly understood, limiting the rational design of scalable synthesis strategies. Here we investigate the role of hydrazine (N $_{2}$ H $_{4}$ ) in the liquid-phase exfoliation of TiSe $_{2}$ and copper-intercalated TiSe $_{2}$ (Cu $_{x}$ TiSe $_{2}$ ), is investigated combining density functional theory (DFT) calculations with experimental solvothermal synthesis under subcritical conditions. N $_{2}$ H $_{4}$ is found to physisorb on pristine TiSe $_{2}$ but chemisorb on Cu $_{x}$ TiSe $_{2}$ , driven by the formation of an N-Cu bond. This enhanced chemical affinity, rather than a simple geometric expansion of the interlayer spacing, is identified as the primary driver of the selective, copper-promoted exfoliation observed experimentally. N $_{2}$ H $_{4}$ intercalation further increase the equilibrium interlayer separation and reduces the exfoliation energy. AFM characterization confirms the synthesis of monolayer Cu $_{x}$ TiSe $_{2}$ sheets. These results reveal the key interactions that enable N $_{2}$ H $_{4}$ -assisted exfoliation of TiSe $_{2}$ and its copper-intercalated analogues.

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Physical Review B

First-principles insights into N $_{2}$ H $_{4}$ -assisted exfoliation of Cu $_{x}$ TiSe $_{2}$

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First-principles insights into N2H4-assisted exfoliation of CuxTiSe2

Abstract

First-principles insights into N $_{2}$ H $_{4}$ -assisted exfoliation of Cu $_{x}$ TiSe $_{2}$