Computational Chemistry in Rational Material Design for Organic Photovoltaics

The acceleration in global population growth, combined with worldwide economic development, have together dramatically increased the demand for energy. This demand has been filled by fossil fuels. The reliance on fossil fuels as a cheap and convenient means of energy is leading to adverse, and perhaps irreversible, ramifications for the entire planet. Many potential alternative energy sources have been explored to alleviate the dependence upon fossil fuels. The use of solar energy as a renewable energy source has been a key area of investigation to many scientists and engineers looking to solve this problem. Among current solar cell design paradigms, organic photovoltaic cell technology shows significant potential due to its potential low cost, flexibility, and manipulability. While scientific research has led to progress in organic photovoltaics, significant issues remain that must be addressed in order for organic photovoltaic cells to become a more feasible option. The purpose of this paper is to expound the crucial role of computational chemistry in novel material discovery and optimization as it pertains to organic photovoltaics