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Theoretical Modeling of Organohalide Perovskites

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書名

Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications
著者・編者Giorgi, G. & Yamashita, K.
出版社/発行元CRC Press
発行年/月2017年8月   
装丁Hardcover
ページ数/巻数 246 ページ
ISBN 978-1-4987-5078-3
発送予定出版後 海外倉庫よりお取り寄せ 2-3週間以内に発送します

Desciption

 

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.


Contents:

 

1.Structure and Thermodynamic Properties of Hybrid Perovskites by Classical Molecular Dynamics

2.Bulk Structural and Electronic Properties at the Density Functional Theory (DFT) and post-DFT level of calculation.
2.1 Intrinsic electronic, optical, and recombination properties described by the Density Functional Theory calculations
2.2 Hybrid organic-inorganic halide perovskites: Electronic structure, dielectric properties, native defects, and the role of ns2 ions

3.Electric properties of organic-inorganic halide perovskites and their role in the working principles of perovskite based solar devices.
3.1 Extremely Slow Changes in Photoluminescence and Raman in Organohalide hybrid Perovskites: a First Principle Investigation
3.2 Ferroelectricity and Spin-Orbit Coupling in Organic-Inorganic Perovskite Halides

4.Alloys and Environmental Related Issues: towards the Computational design of Pb-free and stable hybrid materials for solar cells

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

6.Computational High-throughput Screening for Solar Energy Materials

7.Organic-Inorganic Halide Perovskite quasi-particles nature analysis via the interplay among classic solid state concepts, Density Functional, and Many Body Perturbation Theory

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