Our group focuses on computational materials chemistry, that is, we use computational methods as a tool to uncover the properties of novel organic materials and understand their chemistry and physics. We seek to derive an integrated understanding of the intrinsic molecular- and nano-scale processes in a variety of emerging applications in the fields of organic electronics, photonics, and information technology. To do so, we work on a daily basis in strong collaboration with synthetic chemists, physical chemists and physicists, and device engineers.
Driven in particular by the goal to understand and develop innovative materials that lead to new ways to conserve energy (i.e., efficient solid-state lighting and low-power displays) and produce energy (i.e., solar cells), our group investigates the structural, electronic, and optical properties of novel, π-conjugated molecules and polymers. With a multidisciplinary approach that involves concepts and expertise from chemistry, physics, materials science and engineering, and computer science, our group employs and develops powerful theoretical techniques based on quantum mechanics, condensed-matter physics, and classical mechanics to accurately model the physico-chemical mechanisms that ultimately control the overall device efficiency.
Topics of current research interest include:
- Harnessing Solar Energy with Organic Photovoltaic Cells
- Electroluminescence in Solid-State Lighting and Display Technologies
- Nonlinear Optics for Photonics and Information Technology Applications
- Interfacial and Surface Chemistry
- Fundamental Insight of Electron Transport in Organic Electronic Applications
- Mixed-Valence Organics: A Window into Fundamental Electron-Transfer Processes