Simulation of single electron molecular transistors
1QuantumWise A/S, Fruebjergvej 3, 2100 Copenhagen, Denmark
2Copenhagen University, Denmark
In this presentation we present simulations with the Atomistix ToolKit of a molecule weakly coupled with metallic electrodes . The device is operating in the incoherent regime, i.e. a single electron molecular transistor. The theoretical methodology of the simulation is illustrated for a benzene and C60 molecular transistor . The main objective is the simulation of a single OPV5-tBu molecule between gold electrodes. This system was previously experimentally investigated by Kubatkin et al. . In order to directly simulate the experimental geometry we have developed a finite-element DFT method that allows efficient treatment of complex molecules interacting with arbitrarily large electrostatic environments . The details of the implementation will be discussed. The simulations are compared with experimental data of Kubatkin et al. . We find quite different properties than in the experiment and point to a number of possible reasons for the discrepancy.
 S. Kubatkin et al., Nature 425, 698 (2003).
 K. Stokbro, Journal of Physical Chemistry C 114, 20461–20465 (2010).
 J. Avery, PhD Thesis, Copenhagen University (2011).