chapter  19

Simulation Tools in Molecular Electronics

WithChristoph Erlen, Paolo Lugli, Alessandro Pecchia, Aldo Di Carlo

This chapter presents developments in the simulation of organic and molecular systems based on a series of results obtained from our groups. It examines studying quantum transport in single molecules and afterwards moves to the simulation of organic thin film devices. Molecular electronics has attracted increasing attention due to appealing features such as very high integration capabilities, low production cost, flexibility in substrate choice, and the possibility of large area deployment. Applications to the computation of conductance of various molecular systems are also shown, focusing on inelastic electron tunneling spectroscopy of octane-thiols and heat dissipation in a molecular system. Research and development in the field of organic semiconductor materials has advanced tremendously, driven by high expectations to implement new and cheap applications. The mobility obtained in organic thin film devices has improved by five orders of magnitude over the past 15 years, and has reached values comparable to amorphous silicon.