Design of Possible Organic Photovoltaic Compounds and Their Initial Computational Assessment

Authors

Albert Ochoa Castillo, Cal Poly HumboldtFollow
Joshua Smith, Cal Poly HumboldtFollow

Abstract

The excessive use of fossil fuels has surged the need for alternative energy sources, such as solar energy. Organic photovoltaic (OPV) cells can potentially be an alternative to silicon solar cells. OPV compounds are carbon-based and use organic electronics as a semiconductor to produce electricity from the sun. There is a large interest in OPV cells because they are strong absorbers and come at a low cost of synthesis. Herein, possible OPV compounds were designed, and theoretical computations were done to assess their efficiency. Density Functional Theory was used to calculate the HOMO-LUMO gap of the compounds designed. Semiconductors such as naphthalene, 1,1’-biphenyl, and ɑ-septithiophene were used as the backbone with electron-withdrawing groups (EWG) attached. Seven of the 26 compounds demonstrated adequate results and four of them will be further pursued to synthesize. Lastly, results suggest there is most likely a correlation between the amount of EWGs attached to the semiconductor and its calculated efficiency.

Recommended Citation

Ochoa Castillo, Albert and Smith, Joshua (2022) "Design of Possible Organic Photovoltaic Compounds and Their Initial Computational Assessment," IdeaFest: Interdisciplinary Journal of Creative Works and Research from Cal Poly Humboldt: Vol. 6, Article 7.
Available at: https://digitalcommons.humboldt.edu/ideafest/vol6/iss1/7