Metal-MoS2 Interface

We provide structural parameters of metal/MoS2 interfaces obtained from ab initio DFT simulations. At present, Au/MoS2 and Ti/MoS2 interfaces are available

Metal/MoS2 interface structural parameters from/for ab initio simulations

The structural parameters of metal MoS2 interfaces have been obtained by performing ab initio simulation within the density functional theory (DFT), taking into account the van der Waals interaction between the metal and MoS2. The atomic positions have been relaxed to minimize the energy.

We can provide the unit cell parameters, atomic positions, and details about our DFT relaxations. These structures can be used to perform further ab initio analyses and can be modified to study various stacks, such as metal/MoS2/metal, with one or several monolayers of MoS2.

Au/MoS2 (see illustration) and Ti/MoS2 interfaces are available. Other 2D materials and metals may be available during the project.

Metal/MoS2 interface, ab initio DFT simulation, atomic structure

Structures of a few hundreds of atoms, constituted of a metal slab, and 1 or 2 monolayers of 2D materials. The structures are periodic along the directions parallel to the interface.

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Platform Technology

  • Disruptive Devices

Key Enabling Capability

  • Modelling / Databases

Key Enabling Capability

Modelling / Databases

Platform Technology

Disruptive Devices