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
"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