Computational Modeling of the Photophysics of Organic Molecules and Materials

Carnegie Mellon University, Pittsburgh PA

Investigators

Abstract

David J. Yaron of Carnegie-Melon University is supported by the Theoretical and Computational Chemistry Program to develop a reliable, quantum chemistry approach to the excited electronic states of organic molecules and materials, and to use this approach to model important photophysical processes. The PI is using techniques that greatly expand the range of questions that can be investigated with quantum chemistry. These include a model for including dielectric electron-hole screening, an effective particle approach, and schemes to include the effects of disorder. Implementation of these methods is within the INDO (Intermediate Neglect of Differential Overlap) semi-empirical model. The methods are being extended to more sophisticated quantum chemical models to obtain better descriptions of properties that rely on excited state potential energy surfaces. This work is having a broad impact in improving our understanding the fundamental photophysical processes that underlie electronic applications such as sensors, flat-screen displays, and photocells. Educational outreach is underway through scenario-based learning activities for introductory chemistry courses. These activities are based closely on the PI''s research, and are developed and disseminated in collaboration with the ChemCollective headed by the PI.