Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications: 1st Edition (Hardback) book cover

Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications

1st Edition

Edited by Giacomo Giorgi, Koichi Yamashita

CRC Press

229 pages | 84 B/W Illus.

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Hardback: 9781498750783
pub: 2017-06-28
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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.


"Organohalide perovskites have emerged as a strong candidate for the next generation of thin film photovoltaics. This is a fantastic book shedding light onto the underlying physical properties of this material. It will be useful to a broad range of readers from young graduate students to senior researchers."

Prof. Yang Yang, Carol and Lawrence E. Tannas Jr. Endowed Chair in Engineering, UCLA

Table of Contents

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 ofns2 ions (Mao-Hua Du)

Electric properties of organic-inorganic halide perovskites and their role in the working principles of perovskite based solar devices.

3.1Extremely 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)

About the Editors

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.

Subject Categories

BISAC Subject Codes/Headings:
SCIENCE / Chemistry / General
SCIENCE / Energy
SCIENCE / Solid State Physics