Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications

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.

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