Argonne National Laboratory

Upcoming Events

Energy Transfer in Molecular Photovoltaics, Carbon Nanotubes and Nanowires – a First-Principles Perspective

June 28, 2013 11:00AM to 12:00PM
Bryan M. Wong, Sandia National Laboratory
Building 200, Room J183
Materials Science Seminar
The ability to tune electronic properties in molecular photovoltaics and nanomaterials holds great promise for incorporating these materials in next-generation transistors, circuits, and nanoscale devices. In particular, the use of predictive first-principles calculations plays a vital role in rationally guiding experimental efforts to optimize energy harvesting in nanoscale and mesoscale materials.

In this seminar, I will highlight my recent work in using various quantum-mechanical approaches for understanding and predicting the electronic properties in light-harvesting molecules, functionalized carbon nanotubes, and heterostructure nanowires. First, I will demonstrate that both the optical properties and excitation energies in photovoltaic molecules can be accurately predicted by constructing new exchange-correlation functionals for timedependent density functional theory (DFT).

Next, the use of large-scale DFT calculations is presented to understand optical detection mechanisms in chromophore-functionalized carbon nanotubes. Through joint experimental-theoretical studies, I will show that a single-walled carbon nanotube functionalized with light-sensitive chromophores can function as a sensitive nanoscale color detector, where the chromophores serve as photoabsorbers and the nanotube operates as the electronic read-out. Finally, a new theoretical approach is presented to understand electron localization effects in heterostructure nanowires.

At nanoscale dimensions, the formation of mobile electron gases in AlGaN/GaN core-shell nanowires can lead to degenerate quasi-onedimensional electron localization, in striking contrast to what would be expected from analogy with bulk heterojunctions. The reduction in dimensionality produced by confining electrons in these nanoscale structures results in a dramatic change in their electronic structure, leading to novel properties such as ballistic transport and conductance quantization.