宽间隙III-化物中空隙诱导的非辐射动力学:ab initio时间域分析
Yuxin Yang1,2, Zhiming Shi1, Shoufeng Zhang3
1State Key Laboratory of Luminescence and Applications, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, China.
The journal of physical chemistry letters
|July 20, 2023
概括
调查宽III-化物中空缺的情况显示,空缺 (VN) 在AlN中创建重组中心,并增强GaN的合. 这影响了非辐射重组,这对于光电子设备的效率至关重要.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 量子化学 是一个量子化学.
背景情况:
- 缺陷特性和损坏预防是开发宽间隙III-化物光电器件的关键挑战.
- III-化物在表面的增长往往会导致显著的缺陷密度,影响设备的性能.
- 了解受缺陷影响的载波动态对于优化光电子应用至关重要.
研究的目的:
- 为了研究空缺诱导的载体非辐射动力学在宽间隙III-化物 (GaN,AlN,和AlxGa1-xN).
- 阐明阴阳空缺 (V阴阳) 和空缺 (VN) 在载体重组中的作用.
- 探索合金组成对非辐射重组率的影响.
主要方法:
- 使用ab initio分子动力学模拟来建模原子结构和动力学.
- 采用非adiabatic (NA) 量子动力学模拟来研究载体重组过程.
- 分析了空缺产生的电子结构变化,包括在价值带最大 (VBM) 附近的缺陷状态.
主要成果:
- 阴离子空缺 (V阴离子) 对电子孔 (e-h) 重组产生最小的影响,在VBM附近形成浅状态.
- 在AlN中的空位 (VN) 作为非辐射重组中心,缩短重组寿命 (τ),与Shockley-Read-Hall (SRH) 模型相一致.
- 在GaN中,VN增强了导电带最小 (CBM) 和VBM之间的NA合. 在AlxGa1-xN中增加含量 (x) 会加速非辐射重组.
结论:
- 的空缺在载体动态和广III-化物中的非辐射再组合中起着重要作用.
- 这些发现突出了AlN中VN的有害作用,以及AlxGa1-xN中Al含量增加对非辐射重组的加速作用.
- 这些见解对于提高基于III-化物的光电子设备的内部量子效率 (IQE) 和整体性能至关重要.
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