Interactions between copper and transition metal dichalcogenides: A density functional theory study

Abstract

We characterized the interface between fcc Cu and various single-layer transition metal dichalcogenides (TMDs) using density functional theory calculations. We found that monolayer Mo, W, Nb, Ti, and V disulfides, diselenides, and ditellurides are stable on Cu(111) with binding energies higher than those of h-BN and graphene. An analysis of the electronic structure of the interfaces indicates partial covalent bonding and a complex redistribution of electronic density, consisting of electron accumulation in the gap region, depletion near the Cu and TMD surfaces, and charge density oscillations within both materials. The resulting net electric dipoles significantly alter the electron work function of the Cu surface. Interestingly, capping Cu(111) surfaces with group-IV and -V TMDs leads to an increase in the work function of up to 1 eV, while group-VI TMDs can decrease the work function by up to 1 eV. Finally, the complex charge distributions at the Cu/TMD interfaces include opposing dipoles and explain the fact that net dipoles associated with Cu/TMD interfaces are comparable to or smaller than those of Cu/graphene and Cu/h-BN, even though the Cu/TMD binding energies are significantly higher.