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    1. Ekonomi och Ledarskap
    2. Företagsekonomi

    Computational Modeling for Advanced Photovoltaics

    Materials, Interfaces, and Phenomena for Beyond-Silicon Solar Cells

    AvSergei Manzhos,Giacomo Giorgi

    Häftad, Engelska, 2027

    Del i serien Theoretical and Computational Chemistry

    2 349 kr

    Kommande

    Beskrivning

    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

    Produktinformation

    • Utgivningsdatum:2027-05-01
    • Mått:191 x 235 x undefined mm
    • Format:Häftad
    • Språk:Engelska
    • Serie:Theoretical and Computational Chemistry
    • Antal sidor:368
    • Förlag:Elsevier Science
    • ISBN:9780443415371

    Utforska kategorier

    • Företagsekonomi inom Ekonomi och Ledarskap
    • Maskinteknik och material inom Naturvetenskap och teknik
    • Kemi inom Naturvetenskap och teknik

    Mer om författaren

    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. Giacomo Giorgi is an Associate Professor at the Department of Civil & Environmental Engineering (DICA), University of Perugia, Italy. He completed his Ph.D. at Perugia University (Dept. of Chemistry) where he also receivedhis MSc. He started as apostdoctoral student, then Senior Researcher at the Department of Chemical Engineering (under the supervision of Prof. Koichi Yamashita) at the University of Tokyo, and finally Project Assistant Professor at the Research Center for Advanced Science and Technology (RCAST, Prof. Hiroshi Segawa) still at the University of Tokyo. His present research interests are in Density Functional Theory (DFT) and Many-Body Perturbation Theory (MBPT) for the study of optical and electronic properties of materials. His present research focuses mainly (but not only) on the study of 3D, 2D, and mixed 2D/3D hybrid organic–inorganic and full inorganic halide perovskites, on the properties of semiconductor nanostructured materials (nanosheets, nanorods, quantum dots) for solar-to-energy conversion, and on hydrogen storing & molecular filtering properties of carbonaceous layers (graphene, graph-N-ynes). He is author of >100 publications, including articles in international peer-reviewed journals, several book chapters, and review articles. In 2021 he edited as Guest Editor for AIP the volume titled “Halide Perovskites for Photonics”, and in 2017 for CRC the volume titled "Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications". 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. 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.

    Innehållsförteckning

    • Part I: Introduction to post-silicon photovoltaics1. Sensitized solar cells (dye and quantum dot)2. Organic solar cells3. Perovskite solar cells4. Thin film inorganic solar cells5. Tandem cells and other concepts6. Nanoporous and disordered systemsPart II: The role of computational chemistry modelling for post-Si photovoltaics7. Role of computational modelling at different scales8. The necessity of, and limitations of, computational chemistry-based modellingPart III: Methods and tools used in computational chemistry-based modelling of photovoltaic materials and devices9. Modelling of structures including classical molecular dynamics and Ab initio10. Modelling of electronic and band structures11. Modelling of optical properties12. Modelling of charge transport properties13. Modelling of electron dynamics14. Large scale modelling15. Multiscale modelling16. Data-based methods and materials informaticsPart IV: Computational modelling of materials and processes for post-Si photovoltaic technologies17. Dye-sensitized solar cells18. Quantum dot solar cells19. Organic solar cells20. Perovskite solar cells21. Thin film inorganic solar cells22. Tandem cells and other concepts23. Nanoporous and disordered systemsPart V: Conclusions and future perspectives24. Conclusion