The Electronic Structure of Dye-Sensitized TiO2 Clusters

Thursday, January 9, 2014 - 12:00pm
Hudson 232
Noa Marom, Tulane University

The development of solar cells is driven by the need for clean and sustainable energy. Organic and dye sensitized cells (DSC) are considered as promising alternatives for traditional single crystal silicon cells, particularly for large area, low cost applications. However, the efficiency of such cells is still far from the theoretical limit.

First-principles quantum mechanical simulations may be used for computer-aided design of new materials, material combinations, and nano-structures for more efficient organic and dye-sensitized cells. To this end, it is important to obtain an accurate description of the electronic structure, including the fundamental gaps and energy level alignment at interfaces. This requires a treatment beyond ground-state density functional theory (DFT). Within the framework of many-body perturbation theory (MBPT), these properties may be calculated using the GW approximation, where G is the one-particle Green's function and W is the dynamically screened Coulomb potential.

In this talk I will provide an introduction to GW methods and demonstrate their applications to the components of organic and dye-sensitized solar cells: TiO2 clusters , organic semiconductors, dyes, and dye-sensitized TiO2 clusters.

Biography: Noa Marom has an interdisciplinary background in physics, materials science, and chemistry (she holds degrees in all three). She received her Ph.D. in 2010 from the Weizmann Institute of Science in her home country of Israel and was awarded the Shimon Reich Memorial Prize of Excellence for her. She pursued postdoctoral research at the Institute for Computational Engineering and Sciences (ICES) at the University of Texas at Austin. She has recently joined the Physics and Engineering Physics Department at Tulane University in New Orleans. Her field of research is computational materials science. She is particularly interested in the electronic properties of the organic-inorganic interfaces, found in organic and dye-sensitized solar cells, and in van der Waals interactions in molecular crystals and other weakly bound systems. She is working toward computational design of materials, interfaces, and nanostructures.

(This seminar is co-sponsored by the Duke Energy Initiative.)