Giorgi / Yamashita Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications

1. Auflage 2017
ISBN: 978-1-4987-5079-0
Verlag: CRC Press
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 243 Seiten

Perovskites are a class of recently discovered crystals with a multitude of innovative applications. In particular, a lead role is played by organic-inorganic halide perovskites (OIHPs) in solar devices. In 2013 Science and Nature selected perovskite solar cells as one of the biggest scientific breakthroughs of that year. This book provides the first comprehensive account of theoretical aspects of perovskite solar cells, starting at an introductory level but covering the latest cutting-edge research.

Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications aims to provide a theoretical standpoint on OIHPs and on their photovoltaic applications, with particular focus on the issues that are still limiting their usage in solar cells. This book explores the role that organic cations and defects play in the material properties of OIHPs and their effects on the final device, in addition to discussing the electric properties of OIHPs; the environmentally friendly alternatives to the use of lead in their structural and electronic properties; theoretical screening for OIHP-related material for solar-to-energy conversion; and the nature and the behavior of quasiparticles in OIHPs.

Autoren/Hrsg.

Giorgi, Giacomo

Yamashita, Koichi

Fachgebiete

• Naturwissenschaften Chemie Chemie Allgemein
• Naturwissenschaften Physik Thermodynamik Festkörperphysik, Kondensierte Materie
• Naturwissenschaften Physik Mechanik Energie

Inhaltsverzeichnis

Structure and Thermodynamic Properties of Hybrid Perovskites by Classical Molecular Dynamics (Alessandro Mattoni, Alessio Filippetti, Claudia Caddeo)

Bulk Structural and Electronic Properties at the Density Functional Theory (DFT) and post-DFT level of calculation.
2.1 Intrinsic electronic, optical, and recombination properties described by the Density Functional Theory calculations (Claudia Caddeo, Alessandro Mattoni, and Alessio Filippetti)
2.2 Hybrid organic-inorganic halide perovskites: Electronic structure, dielectric properties, native defects, and the role of ns2 ions (Mao-Hua Du)

Electric properties of organic-inorganic halide perovskites and their role in the working principles of perovskite based solar devices.
3.1 Extremely Slow Changes in Photoluminescence and Raman in Organohalide hybrid Perovskites: a First Principle Investigation (Claudio Quarti, Edoardo Mosconi, Giulia Grancini, Filippo De Angelis)
3.2 Ferroelectricity and Spin-Orbit Coupling in Organic-Inorganic Perovskite Halides (Domenico Di Sante, Alessandro Stroppa, Liang Z. Tan, Paolo Barone, Andrew M. Rappe, Silvia Picozzi)

Alloys and Environmental Related Issues: towards the Computational design of Pb-free and stable hybrid materials for solar cells (Fedwa El Mellouhi, Fahhad H Alharbi, Carlo Motta, Sergey Rashkeev, Stefano Sanvito, Sabre Kais)

Atomic Structures and Electronic States at the Surfaces and Interfaces of CH3NH3PbI3 Perovskite (Jun Haruyama, Keitaro Sodeyama, Yoshitaka Tateyama)

Computational High-throughput Screening for Solar Energy Materials (Ivano E. Castelli, Kristian S. Thygesen, Karsten W. Jacobsen)

Organic-Inorganic Halide Perovskite quasi-particles nature analysis via the interplay among classic solid state concepts, Density Functional, and Many Body Perturbation Theory (J. Even, G. Giorgi, C. Katan, H. Kawai, K. Yamashita)

Über Autor(innen)

Giacomo Giorgi is an associate professor at the Department of Civil and Environmental Engineering of the University of Perugia, Italy. He has worked at the Department of Chemical System Engineering at the University of Tokyo, where he was a postdoc and later a senior researcher in the group led by Prof. Koichi Yamashita. He was formerly an assistant professor at the Research Centre for Advanced Science and Technology (RCAST) at the University of Tokyo. His scientific interests focus on the theoretical analysis of materials for solar-to-energy conversion.

Koichi Yamashita has been a full professor at the Department of Chemical System Engineering at the University of Tokyo since 1994. He obtained both his undergraduate and graduate degrees at Kyoto University, supervised by Professor Kenichi Fukui. He worked as a postdoctoral fellow with Professor William Miller at the University of California, Berkeley. He has published more than 250 refereed journal articles in the fields of theoretical and computational chemistry.