A generalized plane-wave formulation of k · p formalism and continuum-elasticity approach to elastic and electronic properties of semiconductor nanostructures
A generalized plane-wave formulation of k · p formalism and continuum-elasticity approach to elastic and electronic properties of semiconductor nanostructures
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k·p 形式的广义平面波公式和半导体纳米结构弹性和电子特性的连续弹性方法
DOI：
10.1016/j.commatsci.2014.06.047
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发表时间：
2014
影响因子：
3.3
通讯作者：
E. O’Reilly
中科院分区：
文献类型：
--
作者：
O. Marquardt;S. Boeck;C. Freysoldt;T. Hickel;S. Schulz;J. Neugebauer;E. O’Reilly
我们提出了一种基于平面波的多带k· p方法来研究半导体纳米结构的电子性质。建模过程的所有成分，即哈密顿量，纳米结构的几何形状和所需的材料参数，都定义在人类可读的输入文件中，可以很容易地生成和修改。广义k· p模型可以包含任意数量的直接处理带以及应变、压电和外部电势。所有的计算都可以对任意的晶体结构进行。该纳米结构描述在一个真实的空间组成图，其中可能包含任意数量的基础化合物和合金。我们证明了我们的实施例的适用性和灵活性（111）取向，网站控制的InGaAs量子点，其中采用旋转八带k· p哈密顿。作为第二个例子，一个14带k· p模型，捕捉体反转不对称性的zinc-xInAs晶格的情况下，金字塔（0 0 1）取向的InAs/GaAs量子点。在这里，我们表明，显式处理的14个带消除了众所周知的缺点，八带k· p模型的（0 0 1）取向的锌量子点，导致人工简并的类p电子态。
We present a generalized and flexible plane-wave based implementation of the multiband k· p formalism to study the electronic properties of semiconductor nanostructures. All ingredients of the modeling process, namely the Hamiltonian, the nanostructure’s geometry and the required material parameters, are defined in human-readable input files that can be easily generated and modified. The generalized k· p model can contain an arbitrary number of directly treated bands as well as strain, piezoelectric, and external potentials. All calculations can be performed for arbitrary crystal structures. The nanostructure is described in terms of a real-space composition map that may contain an arbitrary number of base compounds and alloys. We demonstrate the applicability and flexibility of our implementation for the example of (111)-oriented, site-controlled InGaAs quantum dots, where a rotated eight-band k· p Hamiltonian is employed. As a second example, a 14-band k· p model that captures the bulk inversion asymmetry of the zinc-blende lattice is applied for the case of a pyramidal (0 0 1)-oriented InAs/GaAs quantum dot. Here we show that the explicit treatment of 14 bands removes the well known shortcoming of eight-band k· p models for (0 0 1)-oriented zinc-blende quantum dots which leads to artificially degenerate p-like electron states.