Theory of Charge Transport in Carbon Electronic Materials
Theory of Charge Transport in Carbon Electronic Materials
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DOI：
10.1007/978-3-642-25076-7
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发表时间：
2012-01
期刊：
影响因子：
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通讯作者：
Z. Shuai;Linjun Wang;Chenchen Song
中科院分区：
文献类型：
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作者：
Z. Shuai;Linjun Wang;Chenchen Song
50 多年来，有机固体中的电荷传输机制一直是人们广泛关注和争论的问题，这不仅是因为其在印刷电子领域的应用，还因为理解复杂系统中的电子过程面临着巨大的挑战。随着电子结构理论和计算技术的快速发展，预测电荷迁移率的梦想正在逐渐成为现实。本书介绍了帅教授团队在开发计算工具以在第一性原理水平上评估有机和碳材料的本征载流子迁移率方面取得的最新进展。根据电子-声子耦合强度，电荷传输机制分为三种不同的类别，即局域跳跃模型、扩展带模型和极化子模型。对于它们中的每一个，都开发了相应的理论方法并将其实施为典型示例。
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 processes in complex systems. With the fast developments of both electronic structure theory and the computational technology, the dream of predicting the charge mobility is now gradually becoming a reality. This volume describes recent progresses in Prof. Shuai’s group 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, the charge transport mechanism is classified into three different categories, namely, the localized hopping model, the extended band model, and the polaron model. For each of them, a corresponding theoretical approach is developed and implemented into typical examples.