Binding mechanism of Ni and Cu on layered semiconductors

Here, we present the results of a computational study of Cu and Ni adsorption on WS₂ and WSe₂. In particular, we analyze the binding energies and mobility of Ni and Cu on these materials to predict their potential growth mechanisms. It is shown that, compared with Ni, Cu exhibits much weaker bonding and higher mobility on both WS₂ and WSe₂. Our calculations indicate that among the systems considered, Cu deposited on WSe₂ and, to a lesser extent, on WS₂, may potentially exhibit an electronic growth like that reported in other systems, such as Au on MoS₂ and Cu on MoS₂. At the same time, deposition of Ni on these layered materials is more likely to result in 3D nanoclusters, as we confirmed experimentally in our recent work on Ni / MoS₂. The results presented in this work may serve as a guidance for experimental research on the deposition and growth mechanism of metals on layered van der Waals materials.