论文标题
$β$ -Sialon的电子结构：在有限温度下与热淬肽相关的Al/O浓度的影响
Electronic structure of $β$-SiAlON: effect of varying Al/O concentration at finite temperatures relevant for thermal quenchin
论文作者
论文摘要
$β$ -si $ _ {6-z} $ al $ _ {z} $ o $ _ {z} $ n $ _ {8-z} $是适用于用于创建光发射二极管材料的系统的突出示例。在这项工作中，一系列有序和无序的$β$ -SI $ _ {6-Z} $ al $ _ {Z} $ _ {Z} $ _ {Z} $ n $ _ {8-Z} $系统的电子结构是通过使用flapw和green function kkr方法来调查的。有限温度效应包括合金类比模型。我们发现，Al/O掺杂的趋势对于有序结构和无序结构相似。当从$ z $ = 0到$ z $ = 2时，电子带隙随着$ z $的增加而减小。光学间隙作为电子带隙类似地降低。通过掺杂$β$ -si $ _ {3} $ n $ _ {4} $添加$β$ -SI $ _ {4} $引入的状态密度（DOS）的变化与Al和O可以与Al和O原子本身的DOS相提并论。 $β$ -si $ _ {6-z} $ al $ _ {z} $ o $ $ $ _ {z} $ n $ _ {8-z} $中的传导带的底部是由所有原子类型上的扩展状态形成的。增加温度会导致导带的底部向较低的能量转移。随着兴奋剂$ z $的增加，这种轮班的数量增加。
$β$-Si$_{6-z}$Al$_{z}$O$_{z}$N$_{8-z}$ is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes. In this work, the electronic structure of a series of ordered and disordered $β$-Si$_{6-z}$Al$_{z}$O$_{z}$N$_{8-z}$ systems is investigated by means of ab initio calculations, using the FLAPW and the Green function KKR methods. Finite temperature effects are included within the alloy analogy model. We found that the trends with the Al/O doping are similar for ordered and disordered structures. The electronic band gap decreases with increasing $z$ by about 1 eV when going from $z$=0 to $z$=2. The optical gap decreases analogously as the electronic band gap. The changes in the density of states (DOS) at Si and N atoms introduced by doping $β$-Si$_{3}$N$_{4}$ with Al and O are comparable to the DOS at Al and O atoms themselves. The bottom of the conduction band in $β$-Si$_{6-z}$Al$_{z}$O$_{z}$N$_{8-z}$ is formed by extended states residing on all atomic types. 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 doping $z$.
