Non-empirical tuning in DFT: improvements for modeling charge transport parameters in organic semiconductors
This dissertation is focused on modeling charge-transport in π-conjugated organic materials, which serve as the active materials in light-weight, flexible, organic photovoltaic cells, offering the potential for cheap, ubiquitous renewable energy. In particular, we used computational chemistry to gai...
| Main Author: | |
|---|---|
| Other Authors: | |
| Format: | Others |
| Language: | en_US |
| Published: |
Georgia Institute of Technology
2015
|
| Subjects: | |
| Online Access: | http://hdl.handle.net/1853/53030 |