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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