Functional Nanoelectronics Devices from First (and Second) Principles

William A. Goddard, III, Caltech

Advances in methods for predicting properties of nanoelectronics systems from first principles are beginning to allow the materials and configurations for these systems to be designed and optimized computationally. This can be most valuable because the experimental methods of assembling and characterizing such systems often involve many difficulties.

We will highlight some recent advances in methodology and will illustrate them with recent applications to problems on molecular scale electronics. In particularly we will discuss:

  • The current flow between metal electrodes connected via single wall and double wall nanotubes as a function of voltage (conductance), extracting the contact resistance for various choices of metals and configurations and connectors.
  • How the conductance of a rotaxanes (molecular memory element) is controlled by the nature of the functional groups and outline how to develop a tricolor (RGB) single molecular pixel for electronic paper applications.

Funding: Intel Components Research, MARCO FENA (UCLA), NSF

Caltech Collaborators: Weiqiao Deng, Yuki Matsuda, Yong-Hong Kim, Seung Soon Jang, Yun Hee Jang, Si-Ping Han UCLA Collaborators: Fraser Stoddart, Amar Flood Intel collaborators: Florian Gstrein, James Blackwell

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