Theory of Charge Transport in Carbon Electronic Materials
Mechanism of charge transport in organic solids has been an issue of intensive interests and debates for over 50 years, not only because of the applications in printing electronics, but also because of the great challenges in understanding the electronic
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Zhigang Shuai Linjun Wang Chenchen Song •
Theory of Charge Transport in Carbon Electronic Materials
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Zhigang Shuai Department of Chemistry Tsinghua University 100084 Beijing People’s Republic of China e-mail: [email protected]
Chenchen Song Department of Chemistry Tsinghua University 100084 Beijing People’s Republic of China e-mail: [email protected]
Linjun Wang Service de Chimie des Matériaux Nouveaux Université de Mons 7000 Mons, Belgium e-mail: [email protected]
ISSN 2191-5407 ISBN 978-3-642-25075-0 DOI 10.1007/978-3-642-25076-7
e-ISSN 2191-5415 e-ISBN 978-3-642-25076-7
Springer Heidelberg Dordrecht London New York Library of Congress Control Number: 2011941672 Ó The Author(s) 2012 This work is subject to copyright. All rights are reserved, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilm or in any other way, and storage in data banks. Duplication of this publication or parts thereof is permitted only under the provisions of the German Copyright Law of September 9, 1965, in its current version, and permission for use must always be obtained from Springer. Violations are liable to prosecution under the German Copyright Law. The use of general descriptive names, registered names, trademarks, etc. in this publication does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use. Printed on acid-free paper Springer is part of Springer Science+Business Media (www.springer.com)
Preface
Organic electronics has been extensively studied for over 50 years, and is now still a rapidly developing area. Charge carrier mobility is at the center of these electronic devices. This book describes recent progresses in developing computational tools to assess the intrinsic carrier mobility for organic and carbon materials at the first-principles level. According to the electron–phonon coupling strength, we classify the charge transport mechanism into three different categories, namely, the localized hopping model, the extended band model, and the polaron model. For each of them, we develop a corresponding theoretical approach and implement it to typical examples. A lot of successes have been achieved and the outlook is given. The authors are deeply grateful to the following collaborators: Dr. Mengqiu Long and Dr. Ling Tang, postdoctoral fellows in Shuai’s group, working on developing deformation potential theory applied to organic and carbon materials; Dr. Shiwei Yin, Dr. Guangjun Nan and Dr. Xiaodi Yang, former PhD students in Shuai’s group, working on developing intermolecular coupling quantum chemistry method, random walk simulation, and quantum nuclear tunneling effects within hopping scheme, respectively. The financial supports come from the National Natural Science Foundation of China, the Ministry of S
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