Recent advances in the use of density functional theory to design efficient solar energy-based renewable systems

This article reviews the use of Density Functional Theory (DFT) to study the electronic and optical properties of solar-active materials and dyes used in solar energy conversion applications (dye-sensitized solar cells and water splitting). We first give a brief overview of the DFT, its development, advantages over ab-initio methods, and the most commonly used functionals and the differences between them. We then discuss the use of DFT to design optimized dyes for dye-sensitized solar cells and compare between the accuracy of different functionals in determining the excitation energy of the dyes. Finally, we examine the application of DFT in understanding the performance of different photoanodes and how it could be used to screen different candidate materials for use in photocatalysis in general and water splitting in particular.