1st Edition

Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications

Edited By Giacomo Giorgi, Koichi Yamashita Copyright 2017
    243 Pages
    by CRC Press

    244 Pages 84 B/W Illustrations
    by CRC Press

    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.




    Chapter 1 Structure and Thermodynamic Properties of Hybrid Perovskites by Classical Molecular Dynamics

    Alessandro Mattoni, Alessio Filippetti, and Claudia Caddeo

    Chapter 2 Bulk Structural and Electronic Properties at the Density Functional Theory and Post-Density Functional Theory Level of Calculation

    Claudia Caddeo, Alessandro Mattoni, Alessio Filippetti, and Mao-Hua Du

    Chapter 3 Electric Properties of Organic–Inorganic Halide Perovskites and Their Role in the Working Principles of Perovskite-Based Solar Devices

    Claudio Quarti, Domenico Di Sante, Liang Z. Tan, Edoardo Mosconi, Giulia Grancini, Alessandro Stroppa, Paolo Barone, Filippo De Angelis, Silvia Picozzi, and Andrew M. Rappe

    Chapter 4 Alloys and Environmental Related Issues: Toward 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, and Sabre Kais

    Chapter 5 Atomic Structures and Electronic States at the Surfaces and Interfaces of CH3NH3PbI3 Perovskite

    Jun Haruyama, Keitaro Sodeyama, and Yoshitaka Tateyama

    Chapter 6 Computational High-Throughput Screening for Solar Energy Materials

    Ivano E. Castelli, Kristian S. Thygesen, and Karsten W. Jacobsen

    Chapter 7 Organic–Inorganic Halide Perovskite Quasi-Particle Nature Analysis via the Interplay

    among Classic Solid-State Concepts, Density Functional, and Many-Body Perturbation Theory

    Jacky Even, Giacomo Giorgi, Claudine Katan, Hiroki Kawai, and Koichi Yamashita



    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.

    "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