Periodic Reporting for period 1 - SMOLAC (Theoretical design of non-fullerene small molecule acceptors for organic solar cells with improved efficiency.)
Reporting period: 2019-12-01 to 2021-11-30
With this project implemented, the scientific community would gain a better understanding of organic semiconductors on both microscopic and mesoscopic scales. The developed methodology for fast pre-screening will contribute to the design donor-acceptor pairs for organic solar cells with improved efficiency.
The overall objective is developing a theoretical concept to identify and quantify the various processes involved in charge conversion and electron transport. This theoretical concept will help to elaborate design guidelines for screening organic molecules to eliminate inefficient guess-and-check material production. The global goal is to implement my calculations so that advanced solar cell materials could be created that exhibit enhanced charge generation efficiency that is 2 times better than state-of-the-art alternatives.
The first outcomes of SMOLAC are already accepted to a publication in Nature Material and some results are under review in Advanced Functional Materials. We expect to produce more high impact publications on the methodological development included in the project and completion as well as theoretical designs validated by available experimental data. All methods developed during SMOLAC will be implemented in an open-source software package VOTCA (all documentation will be available online).