论文标题
$β$ -si $ _ {6-z} $ al $ _ {z} $ o $ $ $ _ {z} $ n $ _ {8-z} $的电子结构的依赖性
Dependence of the electronic structure of $β$-Si$_{6-z}$Al$_{z}$O$_{z}$N$_{8-z}$ on the (Al,O) concentration $z$ and on the temperature
论文作者
论文摘要
Sialon是适合于创建发光二极管材料（LED）材料的系统的重要例子。在这项工作中，使用FLAPW和绿色函数KKR方法研究了一系列半多的Sialon系统的电子结构。合金类比模型中的热力学构型在热力学构型上的平均效果包括有限的温度效应。我们发现电子结构对（Al，O）浓度$ z $的依赖性对于半衍生和无序结构的依赖性相似。当从$ z $ = 0到$ z $ = 2时，电子带隙随着$ z $的增加约1.5 ev而减小。价带的顶部的状态主要与n原子相关，而导带的底部的状态主要源自O〜原子。增加温度会导致导带的底部向较低的能量转移。随着$ z $的增加，这种轮班的数量增加。
SiAlON is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes (LEDs). In this work, the electronic structure of a series of semiordered and disordered SiAlON systems is investigated by means of ab initio calculations, using the FLAPW and Green function KKR methods. Finite temperature effects are included by averaging over thermodynamic configurations within the alloy analogy model. We found that the dependence of the electronic structure on the (Al,O) concentration $z$ is similar for semiordered and disordered structures. The electronic band gap decreases with increasing $z$ by about 1.5 eV when going from $z$=0 to $z$=2. States at the top of the valence band are mostly associated with N atoms whereas the states at the bottom of the conduction band are mostly derived from O~atoms. Increasing the temperature leads to a shift of the bottom of the conduction band to lower energies. The amount of this shift increases with increasing $z$.
