Computational Modeling for Advanced Photovoltaics

The need to develop innovative solar cell technologies beyond traditional silicon is becoming ever more central to efficient and scalable solar-to-electrical energy conversion. Computational Modeling for Advanced Photovoltaics: Materials, Interfaces, and Phenomena for Beyond-Silicon Solar Cells provides a structured approach to understanding key post-silicon solar cell technologies, including Perovskite Solar Cells (PSC), Organic Solar Cells (OSS), Dye-Sensitized Solar Cells (DSSC), and tandem cells. It outlines the computational challenges and opportunities associated with each technology, providing insights into the modeling techniques best suited for analyzing light absorption, electron transport, and material properties. The chapters feature clear explanations of various modeling methods, from Density Functional Theory (DFT) to emerging techniques like time-dependent DFTB and orbital-free DFT, which promise enhanced accuracy in solar cell applications. The book also highlights the role of data-based methods and materials informatics, bridging the gap between computational chemistry and practical solar cell research. The volume emphasizes didactic value, ensuring that readers can navigate the complexities of computational modeling with ease. It provides a comprehensive guide to the fundamental computational methodologies driving advancements in what is a hugely dynamic field. Modelling of Materials and Processes for Post-Silicon Photovoltaics is written primarily for graduate students and researchers at the intersection of solar energy technologies and computational materials chemistry and science, as well as being accessible to undergraduate students in advanced courses related to these fields. It will be invaluable for computational chemists and faculty seeking to expand their knowledge of modeling techniques in photovoltaics.