在CsPbBr3矿纳米晶体中依赖大小的斯托克斯转移的起源
Michael C Brennan1, John E Herr1, Triet S Nguyen-Beck1
1Department of Chemistry and Biochemistry, University of Notre Dame , 251 Nieuwland Science Hall, Notre Dame, Indiana 46556, United States.
Journal of the American Chemical Society
|August 4, 2017
概括
化 (CsPbBr3) 纳米晶体的尺寸依赖性斯托克斯转移源于它们的内在电子结构,而不是外部因素. 通过第一原理计算解释的这一发现是优化矿纳米晶体应用的关键.
科学领域:
- 材料科学
- 纳米技术
- 固态物理
背景情况:
- CsPbBr3纳米晶体 (NC) 的斯托克斯转移是影响其光电子应用的关键性质.
- 之前对NC的斯托克斯转移的解释通常归因于外部因素.
研究的目的:
- 首次阐明CsPbBr3NC中大小依赖的斯托克斯转移的起源.
- 区分内部和外部对斯托克斯转移的贡献.
- 提供一个理论框架来理解和调整这种现象的矿NCs.
主要方法:
- 使用第一原理计算来建模CsPbBr3NC的电子结构.
- 进行了状态密度和带结构的理论建模.
- 用各种NC大小的Stokes转移的实验数据进行定量比较.
主要成果:
- 该研究表明,CsPbBr3NC中的斯托克斯转移是它们电子结构的内在属性.
- 在NC中发现了一种位于价值带边上方的新型内在封闭孔状态.
- 这种局限的洞状态解释了观测到的大小依赖的斯托克斯转移,理论和实验之间的定量协议.
结论:
- 在CsPbBr3NC中,尺寸依赖的斯托克斯转移源于固有的封闭孔状态,仅限于纳米晶体.
- 这种内在效应对于理解和增强化NC的应用至关重要.
- 调整NC大小为高级应用优化它们的光学特性提供了一条途径.
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