气候变化领域集成服务门户(CCPortal): Optoelectronic Properties of Two-Dimensional Bromide Perovskites: Influences of Spacer Cations

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DOI	10.1021/acs.jpclett.0c00594
	Optoelectronic Properties of Two-Dimensional Bromide Perovskites: Influences of Spacer Cations
	Ghosh D.; Neukirch A.J.; Tretiak S.
发表日期	2020
ISSN	19487185
起始页码	2955
结束页码	2964
卷号	11 期号:8
英文摘要	Two-dimensional (2D) halide perovskites have displayed unique emission properties, making them potential candidates for next-generation light-emitting devices. Here, we combine nonadiabatic molecular dynamics and time-domain density functional theory to investigate the fundamental mechanisms of carrier recombination processes. Considering monolayer bromide perovskites with dissimilar organic spacer molecules, n-butylammonium (BA) and phenylethylammonium (PEA) cations, we find a strong correlation between temperature-induced structural fluctuations and nonradiative carrier recombination rates in these materials. The more flexible geometry of (BA)2PbBr4 compared to that of (PEA)2PbBr4, results in faster electron-hole recombination and shorter carrier lifetime, diminishing the photoluminescence quantum yield for softer 2D perovskites. Reduced structural fluctuations in relatively rigid (PEA)2PbBr4 not only indicate of a longer carrier lifetime but also suggest a narrower emission line width, implying a higher purity of the emitted light. Our ab initio modeling of excited state properties in 2D perovskites conveys material designing strategies to fine-tune perovskite emissions for solid-state lighting applications. © 2020 American Chemical Society.
scopus关键词	Carrier lifetime; Density functional theory; Excited states; Light emission; Lighting; Molecular dynamics; Positive ions; Shims; Electron-hole recombination; Excited-state properties; Light emitting devices; Nonadiabatic molecular dynamics; Optoelectronic properties; Photoluminescence quantum yields; Solid-state lighting application; Structural fluctuations; Perovskite
来源期刊	Journal of Physical Chemistry Letters
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/176925
作者单位	Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, United States; Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, NM 87545, United States; Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, NM 87545, United States
推荐引用方式 GB/T 7714	Ghosh D.,Neukirch A.J.,Tretiak S.. Optoelectronic Properties of Two-Dimensional Bromide Perovskites: Influences of Spacer Cations[J],2020,11(8).
APA	Ghosh D.,Neukirch A.J.,&Tretiak S..(2020).Optoelectronic Properties of Two-Dimensional Bromide Perovskites: Influences of Spacer Cations.Journal of Physical Chemistry Letters,11(8).
MLA	Ghosh D.,et al."Optoelectronic Properties of Two-Dimensional Bromide Perovskites: Influences of Spacer Cations".Journal of Physical Chemistry Letters 11.8(2020).