COMP Emilio Esposito, Scott Wildman  Wednesday, April 10, 2013 

437 - Simulating “soft” electronics

Timothy Clark, clark@chemie.uni-erlangen.de, Computer-Chemie-Centrum, Universitaet Erlangen-Nuernberg, Erlangen, Bavaria 91052, Germany

Organic electronic devices offer a unique challenge to simulation because not only do the molecular electronics need to be treated adequately but the conformations of the flexible organic molecular components must also be sampled extensively. This requires a combination of classical molecular dynamics (MD) to determine the morphology and sample the conformations of “soft” organic components such as self-assembled monolayers (SAMs) and large-scale quantum chemistry to provide the electronic properties of the component.

A massively parallel semiempirical molecular orbital (MO) program has been developed to enable us to tackle the second aspect of this problem. Design and performance of the program will be discussed briefly.

Field-effect transistors in which both the dielectric insulator layer and the semiconductor are included in the molecules that form a SAM above the gate electrode have been simulated. The effect of the composition of the SAM on the morphology (and ultimately the performance) of the device have been studied by classical MD simulations and snapshots from these simulations have been used to calculate electronic properties.


Wednesday, April 10, 2013 04:50 PM
Nanosimulations and Nanoinformatics (01:30 PM - 05:25 PM)
Location: Morial Convention Center
Room: 351

 

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