Investigation of resistive switching in Au/MoS2/Au using Reactive Molecular Dynamics and ab-initio quantum transport calculations

Investigating the underlying physical mechanism for electric-field induced resistive switching in Au/MoS2/Au based memristive devices by combining computational techniques such as reactive molecular dynamics and first-principle quantum transport calculations. From reactive molecular dynamics study we clearly observe a formation of conductive filament of gold atoms from the top electrode on to the 2D MoS2 layer. This state was described the onset of low-resistance state from the initial high-resistance state. To further understand the switching mechanism in the device we deploy first-principle calculations where we see an electron channel being formed during the filament formation leading to the low-resistance state of the device. MoS2 with single defect gives rise to a conductance ratio of LRS to the initial structure is 63.1336 and that of the LRS to HRS is 1.66.