The electrical and transport properties of decorated ZrSe2 monolayer nano-sheet with copper clusters

Decorating two-dimensional materials can enhance their electrical and transport properties. Herein, the effect of the copper cluster on the electrical and the transport properties of the monolayer zirconium diselenide (ZrSe 2 ) nano-sheet is investigated using density functional theory joined with non-equilibrium green function. The results show that the copper cluster can turn the ZrSe 2 monolayer into an n-type semiconductor with a reduction of band gap from 0.59 eV in the pristine one to 0.15 eV. Based on the size of the cluster, the current–voltage characteristic altered drastically. It shows that decorated ZrSe 2 exhibits negative differential resistance in its current–voltage characteristic and the lack of continuity in the density of states inside the channel is the main reason for such an effect. Graphical abstract