Extended hückel theory for band structure, chemistry, and transport. I. Carbon nanotubes
Extended hückel theory for band structure, chemistry, and transport. I. Carbon nanotubes
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DOI：
10.1063/1.2259818
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发表时间：
2006-03
影响因子：
3.2
通讯作者：
D. Kienle;J. Cerdá;Avik W. Ghosh
中科院分区：
文献类型：
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作者：
D. Kienle;J. Cerdá;Avik W. Ghosh
我们描述了一种半经验原子基扩展哈克理论（EHT）技术，该技术可用于在同一计算平台内计算各种材料的体带结构、表面态密度、电子传输和界面化学。在我们的后续论文中，我们将这种方法应用于研究多个技术上重要的系统，从碳纳米管及其界面和硅基异质结构开始。Kienle et al., j。[j].物理学报，2006,043715（2006）。我们发现，当涉及到通过有趣的、复杂的异质结构（包括吸附在纳米管上的气体分子）进行量子传输时，Huckel带结构在正交紧密结合理论（在大畸变环境下具有有限的可转移性）和密度函数理论（在计算上相当昂贵）之间提供了一个公平而实用的折衷方案。
We describe a semiempirical atomic basis extended Huckel theoretical (EHT) technique that can be used to calculate bulk band structure, surface density of states, electronic transmission, and interfacial chemistry of various materials within the same computational platform. We apply this method to study multiple technologically important systems, starting with carbon nanotubes and their interfaces and silicon-based heterostructures in our follow-up paper [D. Kienle et al., J. Appl. Phys. 100, 043715 (2006), following paper]. We find that when it comes to quantum transport through interesting, complex heterostructures including gas molecules adsorbed on nanotubes, the Huckel band structure offers a fair and practical compromise between orthogonal tight-binding theories with limited transferability between environments under large distortion and density functional theories that are computationally quite expensive for the same purpose.