A Combined First Principles and Kinetic Monte Carlo study of Polyoxometalate based Molecular Memory Devices

In this paper, we combine Density Functional Theory with Kinetic Monte Carlo methodology to study the fundamental transport properties of a type of polyoxometalate (POM) and its behaviour in a potential flash memory device. DFT simulations on POM molecular junctions helps us demonstrate the link between underlying electronic structure of the molecule and its transport properties. Furthermore, we show how various electrode-molecule contact configurations determine the electron transport through the POM. Also, our work reveals that the orientation of the molecule to the electrodes plays a key role in the transport properties of the junction. With Kinetic Monte Carlo we extend this investigation by simulating the retention time of a POM-based flash memory device. Our results show that a POM based flash memory could potentially show multi-bit storage and retain charge for up to 10 years.