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Theoretical design of non-fullerene small molecule acceptors for organic solar cells with improved efficiency.

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

Finding sufficient supplies of clean energy for the future has been a hot topic over the last few decades. It is well known that sunlight provides by far the largest amount of energy of all carbon-neutral energy sources. A number of countries have introduced initiatives to promote the growth of solar power. However, the gap between the present use of solar energy and its undeveloped potential originates from the so far insufficient knowledge and methodology accumulated in this rather young field, which defines a grand challenge in energy research. The development of new theoretical/simulation methodologies, especially those with predictive power, will undoubtedly help technological advances in the field of photovoltaics.

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 current research project will be completed over two years. The current work has been performed in accordance with the workplan. At the first stage, I have identified relevant physical parameters that control the energetics of the donor-acceptor interface in the general case of an organic solar cell. For that, I have created a theoretical concept accounting for quadrupole nature of acceptor molecules. At the second stage, I have validated the theoretical results on data available for experimentally well-characterized NFA (this led to several publications that are under review now). This heretical part allowed me to identify key factors and proceed to the next step: Identify the best NFAs for efficient solar cells.
This research project aims to extend the methodological work in multiscale computer simulations and bring a better understanding of the correlation between the electrostatic environment of molecules and the efficiency of photoactive materials. The results of the research could be interesting to experimental groups and huge industrial companies such as for example MERCK, BASF, and OSRAM, working on the development of high-efficiency solar cell panels, field-effect transistors, and organic light-emitting diodes.
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).