Computational Modeling for Advanced Photovoltaics

Materials, Interfaces, and Phenomena for Beyond-Silicon Solar Cells
Erscheinungsjahr 2027
ISBN: 978-0-443-41537-1
Verlag: Elsevier Science

Buch, Englisch, 368 Seiten, Format (B × H): 191 mm x 235 mm

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.

Autoren/Hrsg.

Manzhos, Sergei

Pastore, Mariachiara

Jeon, Il

Fachgebiete

• Mathematik | Informatik EDV | Informatik Business Application Unternehmenssoftware
• Wirtschaftswissenschaften Betriebswirtschaft Unternehmensforschung
• Technische Wissenschaften Energietechnik | Elektrotechnik Alternative und erneuerbare Energien
• Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde
• Naturwissenschaften Physik Elektromagnetismus Optik
• Naturwissenschaften Chemie Chemie Allgemein
• Naturwissenschaften Chemie Physikalische Chemie

Inhaltsverzeichnis

Part I: Introduction to post-silicon photovoltaics
1. Sensitized solar cells (dye and quantum dot)
2. Organic solar cells
3. Perovskite solar cells
4. Thin film inorganic solar cells
5. Tandem cells and other concepts
6. Nanoporous and disordered systems

Part II: The role of computational chemistry modelling for post-Si photovoltaics
7. Role of computational modelling at different scales
8. The necessity of, and limitations of, computational chemistry-based modelling

Part III: Methods and tools used in computational chemistry-based modelling of photovoltaic materials and devices
9. Modelling of structures including classical molecular dynamics and Ab initio
10. Modelling of electronic and band structures
11. Modelling of optical properties
12. Modelling of charge transport properties
13. Modelling of electron dynamics
14. Large scale modelling
15. Multiscale modelling
16. Data-based methods and materials informatics

Part IV: Computational modelling of materials and processes for post-Si photovoltaic technologies
17. Dye-sensitized solar cells
18. Quantum dot solar cells
19. Organic solar cells
20. Perovskite solar cells
21. Thin film inorganic solar cells
22. Tandem cells and other concepts
23. Nanoporous and disordered systems

Part V: Conclusions and future perspectives
24. Conclusion

Über Autor(innen)

Pastore, Mariachiara
Mariachiara Pastore is CNRS Research Director at the Laboratoire de Phisique et Chimie Théoriques, Univeristé de Lorraine, France. She obtained her PhD in theoretical chemistry (2006-2008) under the supervision of Prof. Cimiraglia at the University of Ferrara (Italy), working on the development and application of highly accurate multireference perturbation theory methods. In 2009, she joined the group of Prof. De Angelis (CNR-ISTM) in Perugia, where she began working in the field of Dye-Sensitized Solar Cells. In 2015, she was recruited as a CNRS researcher at the Laboratoire de Physique et Chimie Théoriques (LPCT) in Nancy (France), where she was promoted to Research Director in 2024. Her research interests span from the development and application of highly correlated ab initio methods and hybrid density functional theory/wavefunction-based methods to the simulation of materials and processes in molecule-functionalized semiconductor interfaces.

Jeon, Il
Il Jeon is a Principal Investigator and Professor of Nanoengineering with the Sungkyunkwan University (SKKU) Advanced Institute of Nano Technology (SAINT), Suwon, South Korea. He has conducted research in the fields of optoelectronics, materials science, and chemistry. Prior to his appointment, he was an Associate Professor at Pusan National University, Busan, South Korea, and an Assistant Professor at the University of Tokyo, Japan. Il Jeon received the B.A. and M.Chem. degrees in chemistry from Oxford University and the Ph.D. degree (Hons.) in chemistry from the University of Tokyo, Tokyo, Japan. He is Editor-in-Chief of the International Journal of Chemical Kinetics and an Associate Editor of Battery Energy.

Manzhos, Sergei
Sergei Manzhos holds a master’s degree in radio physics and electronics from Kharkiv National University, Ukraine (1999) and a Ph.D. in chemistry from Queen’s University, Canada (2005). He was NSERC Postdoctoral Fellow at the University of Montreal, Canada, in 2005-2008. In 2008-2012 he was Project Assistant Professor at the University of Tokyo, and in 2012-2019 Assistant Professor and group leader at the Department of Mechanical Engineering, National University of Singapore. He was Associate Professor at the Centre Énergie Matériaux Télécommunications, Institut National de la Recherche Scientifique (INRS) in Quebec, Canada, before joining Tokyo Institute of Technology in 2021. His research interests include modeling of materials and interfaces for renewable energy technologies, computational spectroscopy, large-scale electron density-based methods and machine learning.