Toward Computational Design of High-Efficiency Photovoltaics from First-Principles

The objective of the project is to develop a first-principles simulation capability to computational design of materials for photovoltaic applications, including all-organic and hybrid organic/inorganic solar cells. The first-principles simulator combines state-of-the-art development in simulations of charge carrier mobility, exciton diffusion and interfacial charge separation in excitonic solar cells and provides unprecedented capability in molecular design of materials for high-efficiency photovolatics. The proposed research involves advancement of first-principles simulation methodologies, development of user-friendly software, validation of the software through experiments, gaining fundamental understanding of key physical processes, translation of the understanding to materials design rules, and providing theoretical guidance and computational screening for rational design of materials. Once developed, the first-principles simulator could allow us to understand, predict and ultimately control carrier mobility, exciton dynamics and charge separation in organic and hybrid solar cells. The theoretical models and computational tools could potentially accelerate the discovery of novel organic semiconductors for applications in photovoltaics, light-emitting diodes, flexible field-effect transistors, lighting, and displays. The outcome of the project is the development of a computational capability that can potentially shift the empirical paradigm of materials design based on time-consuming trialand- error experiments and significantly reduce the time and labor required for materials development. Although the project is ambitious, if successful, it could lead to transformative breakthroughs in the development of high-efficiency solar cells, laying the foundation for new energy technologies relevant to DoD?s missions. The project will also have impact on education and training of students. The PI will actively recruit minority students and involve them in the proposed research project.