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.

• Connects various types of post-silicon solar cells with their specific modeling needs and contemporary computational capabilities, filling a critical gap in existing literature
• Self-contained and didactic resource ideal for both independent study and as a quasi- textbook for advanced courses designed to ensure readers grasp complex concepts with ease
• Methodological clarity ensures readers will benefit from clear explanations of what different computational methods can and cannot model, along with guidance on when to use each method based on effort-benefit analysis, simplifying the navigation of available techniques
• Includes advanced modeling methods such as time-dependent DFTB and orbital-free DFT at the forefront of computational chemistry, preparing readers for future applications in solar cell research
• Explores data-based methods and materials informatics, providing insights into their applications in solar cell research, equipping readers with the latest tools and techniques in the field