Extended Huckel theory for band structure, chemistry, and transport. II. Silicon
Extended Huckel theory for band structure, chemistry, and transport. II. Silicon
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DOI：
10.1063/1.2259820
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发表时间：
2006-08-15
影响因子：
3.2
通讯作者：
Ghosh, A. W.
中科院分区：
文献类型：
--
作者：
Kienle, D.;Bevan, K. H.;Ghosh, A. W.
在第二篇论文中，我们为另一种技术上重要的材料，即硅的电子结构开发了可转移的半经验扩展哈克理论（EHT）参数。对EHT参数进行了优化，使其符合体硅带色散的实验目标值。我们定量地将我们的参数与体电子特性（如能带边缘能量和位置，有效质量和自旋轨道耦合参数）进行基准测试，与T. Boykin的硅的最近邻sp(3)d(5)s（*）正交紧密结合模型相竞争。Rev. B 69, 115201(2004)]，已被广泛用于硅基器件的建模(参见，例如，A. Rahman [Jpn。j:。理论物理。[j] .中国科学院学报（自然科学版）[j]。理论物理。Lett. 86, 093113(2005)])。参数的可转移性检查了多种物理和化学构型，特别是两种不同的重建表面，Si(100)-(2x1)和Si(111)-(2x1)。通过将表面能带结构与密度泛函理论计算和光发射/逆光发射实验进行比较，证明了参数对不同环境的鲁棒性。我们进一步应用该方法计算了非松弛矩形硅纳米线的一维能带色散，并探讨了氢表面钝化的化学性质。因此，我们的EHT参数提供了体硅和硅基界面（如接触和重建表面）的定量模型，这是通过硅基异质结构进行定量量子输运模拟的重要组成部分。(c) 2006年美国物理研究所。
In this second paper, we develop transferable semiempirical extended Huckel theoretical (EHT) parameters for the electronic structure of another technologically important material, namely, silicon. The EHT parameters are optimized to experimental target values of the band dispersion of bulk silicon. We quantitatively benchmark our parameters to bulk electronic properties such as band edge energies and locations, effective masses, and spin-orbit coupling parameters, competitive with a nearest-neighbor sp(3)d(5)s(*) orthogonal tight-binding model for silicon of T. Boykin [Phys. Rev. B 69, 115201 (2004)] that has been widely used to model silicon-based devices (see, e.g., A. Rahman [Jpn. J. Appl. Phys. Part I 44, 2187 (2005)] and J. Wang [Appl. Phys. Lett. 86, 093113 (2005)]). The transferability of the parameters is checked for multiple physical and chemical configurations, specifically, two different reconstructed surfaces, Si(100)-(2x1) and Si(111)-(2x1). The robustness of the parameters to different environments is demonstrated by comparing the surface band structures with density functional theory GW calculations and photoemission/inverse photoemission experiments. We further apply the approach to calculate the one-dimensional band dispersion of an unrelaxed rectangular silicon nanowire and explore the chemistry of surface passivation by hydrogen. Our EHT parameters thus provide a quantitative model of bulk silicon and silicon-based interfaces such as contacts and reconstructed surfaces, which are essential ingredients towards a quantitative quantum transport simulation through silicon-based heterostructures. (c) 2006 American Institute of Physics.