  Deposition of MoS2 on (111)-Au alters the electronic properties of MoS2. In
this study, we investigate the free-standing MoS2 monolayer and the
MoS2~\(111)-Au heterostructure, with and without strain, as well as defects of
interest in memristive and neuromorphic applications. We focus on so-called
atomristor devices based on monolayer materials that achieve resistive
switching characteristics with the adsorption and desorption of metal adatoms.
Our study confirms that the formation of midgap states is the primary mechanism
behind the resistive switching. Our results show that strain lowers the
adsorption~\desorption energies of Au+defect structures of interest, leading to
more favorable switching energies, but simultaneously reduces the switching
ratio between states of differing conductivities. The presence of the (111)-Au
substrate additionally introduces non-uniform amounts of strain throughout and
charge transfer to the MoS2 monolayer. We propose that the induced strain can
contribute to the experimentally observed n- to p-type transition and Ohmic to
Schottky transition in the MoS2 monolayer. The charge transfer leads to a
permanent polarization at the interface, which can be tuned by strain. Our
study has important implications on the role of the electrode as being a source
of the observed variability in memristive devices and as serving as an
additional degree of freedom for tuning the switching characteristics of the
memristor device.
