安德森的负U化学在无形化中:一个复杂的系统方法
Woon Ih Choi1, Bokyeom Kim1, Uihui Kwon1
1Computational Science and Engineering Team, Semiconductor R&D Center, Samsung Electronics, Gyeonggi-do 17113, South Korea.
Science advances
|October 24, 2025
概括
无形化 (a-SiNx) 中的协调缺陷充电陷,使单独占用的状态不那么有利. 这就解释了a-SiNx.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算化学的计算化学
背景情况:
- 负U模型描述了无形材料中电子对电子的吸引力.
- 无形化 (a-SiNx) 对于充电存储应用至关重要.
研究的目的:
- 研究a-SiNx中电荷捕获背后的化学机制.
- 解释无形化电子性质缺陷的作用.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 结构采样和量子化学分析.
- 对协调缺陷和结合网络的分析.
主要成果:
- 在a-SiNx中的协调缺陷在高密度 (1021 cm−3) 中作为电荷陷的功能.
- 电子捐赠者-接受者相互作用稳定了对或空的状态,而不是单独占用的状态.
- 富含Si的a-SiNx表现出功率定律分布的Si-Si键,与陷深度相关.
结论:
- 缺陷介导的电荷捕获解释了a-SiNx的电子行为.
- 化学键的重组影响了电荷捕获的动态.
- 这些发现阐明了a-SiNx在充电陷闪存中的实用性.
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