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|42 pages

Structure and Thermodynamic Properties of Hybrid Perovskites by Classical Molecular Dynamics

ByAlessandro Mattoni, Alessio Filippetti, Claudia Caddeo

chapter 2|44 pages

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

ByClaudia Caddeo, Alessandro Mattoni, Alessio Filippetti, Mao-Hua Du

chapter 3|48 pages

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

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

chapter 4|30 pages

Alloys and Environmental Related Issues

Toward the Computational Design of Pb-Free and Stable Hybrid Materials for Solar Cells
ByFedwa El Mellouhi, Fahhad H. Alharbi, Carlo Motta, Sergey Rashkeev, Stefano Sanvito, Sabre Kais

chapter 5|18 pages

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

ByJun Haruyama, Keitaro Sodeyama, Yoshitaka Tateyama

chapter 6|18 pages

Computational High-Throughput Screening for Solar Energy Materials

ByIvano E. Castelli, Kristian S. Thygesen, Karsten W. Jacobsen