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      Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications
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      Book

      Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications

      DOI link for Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications

      Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications book

      Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications

      DOI link for Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications

      Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications book

      Edited ByGiacomo Giorgi, Koichi Yamashita
      Edition 1st Edition
      First Published 2017
      eBook Published 13 July 2017
      Pub. Location Boca Raton
      Imprint CRC Press
      DOI https://doi.org/10.4324/9781315152424
      Pages 243
      eBook ISBN 9781315152424
      Subjects Engineering & Technology, Physical Sciences
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      Giorgi, G., & Yamashita, K. (Eds.). (2017). Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications (1st ed.). CRC Press. https://doi.org/10.4324/9781315152424

      ABSTRACT

      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.

      TABLE OF CONTENTS

      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

      chapter 7|24 pages

      Organic–Inorganic Halide Perovskite Quasi-Particle Nature Analysis via the Interplay among Classic Solid-State Concepts, Density Functional, and Many-Body Perturbation Theory

      ByJacky Even, Giacomo Giorgi, Claudine Katan, Hiroki Kawai, Koichi Yamashita
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