Abstract:
Nanotechnology includes a range of devices that carry an electric current, or exchange charge with the environment in other ways. Computer simulation treats this using so-called open boundaries. However, typical simulations with open boundaries are expensive to perform, and labour intensive to set up. Hairy Probes [1] is a formalism that allows these simulations to be made both simple to perform, and computationally efficient. I will present an outline of the Hairy Probe method [2] for steady state calculations, and will present results for a variety of nanoscale systems: an atomic wire of Cu atoms, a simple molecular device (benzene ring coupled to graphene contacts), and a tiny capacitor made from copper plates. I will also briefly discuss a novel single molecule diode that been recently synthesised and characterised.
[1] McEniry, E. J.; Bowler, D.; Dundas, D.; Horsfield, A. P.; Sánchez, C. G. & Todorov, T. N. Dynamical simulation of inelastic quantum transport Journal of Physics: Condensed Matter, 2007, 19, 196201
[2] Horsfield, A. P.; Boleininger, M.; D’Agosta, R.; Iyer, V.; Thong, A.; Todorov, T. N. & White, C. Efficient simulations with electronic open boundaries. In preparation