Present social and economic demands on energy sources are driving fundamental science and engineering research into alternative energy technologies. Beyond conventional sources, the ability to deliver power to microscale sensors and devices has driven interest in energy harvesting, both as a way to improve energy efficiency, and as an alternative energy source in its own right. Our research focuses on efficient computational exploration of molecular materials as photovoltaics and piezoelectrics. We seek to find optimum or nearly-optimum materials properties through a combination of inverse design, genetic algorithms, and automated first-principles calculations. In piezoelectric materials, we have pioneered a new approach, using conformational distortions of individual molecules in an applied electric field to drive a 'bottom-up' approach, with greater piezoresponse than many conventional inorganic materials. With polymer solar cells, we have used a multi-objective genetic algorithm to uncover new design rules for highly-efficient targets.

Rational computationally-driven design of novel molecular materials: Organic piezoelectrics and photovoltaics for energy applications

244th National Meeting (2012)

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