Multiband effective bond-orbital model for nitride semiconductors with wurtzite structure
Multiband effective bond-orbital model for nitride semiconductors with wurtzite structure
复制标题
纤锌矿结构氮化物半导体的多能带有效键轨道模型
DOI：
10.1103/physrevb.81.165316
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发表时间：
2010
影响因子：
3.7
通讯作者：
G. Czycholl
中科院分区：
文献类型：
--
作者：
D. Mourad;S. Barthel;G. Czycholl
具有纤锌矿结构的 III 族氮化物半导体的多能带经验紧束缚模型已经开发出来，并应用于体系统和嵌入式量子点。作为最小基组，我们假设一个 $s$ 轨道和三个 $p$ 轨道，位于六边形布拉维晶格的晶胞中，由此形成一个导带和三个价带。考虑到第二最近邻的非零矩阵元素。确定这些矩阵元素，以便生成的紧束缚能带结构再现已知的 $\ensuremath{\Gamma}$ 点参数，这些参数也用于最近的 $\mathbf{k}\ensuremath{\cdot}\mathbf{p}$ 处理中。此外，紧束缚能带结构还可以拟合布里渊区边界的其他特殊对称点处的能带能量，这是从实验或第一性原理计算中得知的。在本文中，我们描述了参数化的细节，并提出了具有纤锌矿结构的块体 GaN、AlN 和 InN 的紧束缚能带结构。作为纳米结构的首次应用，我们展示了嵌入 GaN 基体中的透镜状 InN 量子点的单粒子电子特性结果。
A multiband empirical tight-binding model for group-III-nitride semiconductors with a wurtzite structure has been developed and applied to both bulk systems and embedded quantum dots. As a minimal basis set, we assume one $s$ orbital and three $p$ orbitals, localized in the unit cell of the hexagonal Bravais lattice, from which one conduction band and three valence bands are formed. Nonvanishing matrix elements up to second-nearest neighbors are taken into account. These matrix elements are determined so that the resulting tight-binding band structure reproduces the known $\ensuremath{\Gamma}$-point parameters, which are also used in recent $\mathbf{k}\ensuremath{\cdot}\mathbf{p}$ treatments. Furthermore, the tight-binding band structure can also be fitted to the band energies at other special symmetry points of the Brillouin-zone boundary, known from experiment or from first-principles calculations. In this paper, we describe details of the parametrization and present the resulting tight-binding band structures of bulk GaN, AlN, and InN with a wurtzite structure. As a first application to nanostructures, we present results for the single-particle electronic properties of lens-shaped InN quantum dots embedded in a GaN matrix.