Surface Strain-Induced Collective Switching of Ensembles of Molecules on Metal Surfaces

A central difficulty in the design of molecular electronics is poor control of the contact state between the molecule and metal electrode, which may induce instability and noise in logic and memory devices and even destroy the intrinsic functionality of the device. Here, we theoretically propose a simple and effective strategy for realizing full control of the contact state of organic molecules coated on the metal surface by applying homogeneous surface strain. As exemplified by pyrazine molecules on Cu(111), application of compressive (tensile) strain causes the molecules to uniformly adopt the physisorbed (chemisorbed) state. Within the framework of non-equilibrium Green’s function calculations, we show that the two distinct contact states yield simultaneous rectification and switching behaviors. Because the contact states of all surface-bound molecules are transformed uniformly via surface strain perturbations, fully controlled collective switching and rectification effects can be simultaneously achieved in this contact system.