Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications

Preface

Editors

Contributors

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

Index