Theoretical approach to weakly bound triplet-triplet multiexciton in intramolecular singlet fission chromophores
分子内单线裂变发色团中弱结合三线态-三线态多激子的理论方法
基本信息
- 批准号:2301372
- 负责人:
- 金额:$ 40.5万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Continuing Grant
- 财政年份:2024
- 资助国家:美国
- 起止时间:2024-04-01 至 2027-03-31
- 项目状态:未结题
- 来源:
- 关键词:
项目摘要
NONTECHNICAL SUMMARYThis award supports theoretical and computational research on physical processes to convert solar energy to electricity in organic materials. Solar cells, which absorb sunlight and generate electricity, are playing and will continue to play a strong role in reducing the demand for fossil-fuel derived energy. Solar cells constructed out of organic molecules or polymers are of interest because they are inexpensive, easy to process, lightweight and flexible. The electric power generated by today’s organic solar cells is limited because of thermodynamic constraints. There is currently intense scientific effort to overcome these constraints and to construct solar cells that yield higher power. A promising approach is to use singlet fission, a photophysical process within which the electrical current generated by light absorption is in principle doubled. Practical utilization of singlet fission requires further research. Charge generation here occurs in two steps, and while impressive success has been reached in the development of chromophores in which the first step is very efficient, in nearly all cases the second step takes too long, and electric charge, and so, energy, is lost to the process of recombination. The PI will perform quantum chemical calculations that will lead to new molecular materials in which the second step of singlet fission, charge separation, will occur ultrafast, leading to organic solar cells with higher quantum efficiencies. A significant portion of the research is in collaboration with groups that specialize in experimental research on singlet fission. The broader impacts of this work include interdisciplinary training of a graduate student and a postdoctoral fellow, outreach efforts fostering interest in chemistry and physics among members of underserved groups, and increased scientific literacy and public awareness.TECHNICAL SUMMARY This award supports theoretical and computational research and education on the process of singlet fission in organic solar cell materials. Research on singlet fission until recently focused on designing materials that give rapid singlet to triplet-triplet conversion. Rapid triplet-triplet generation; however, is a consequence of strong interchromophore coupling that also leads to strong triplet-triplet multiexciton binding and fast triplet recombination instead of generation of free triplets. Overcoming this impasse requires clear understanding of the relationship between bonding motifs and the generation of triplet-triplet multiexcitons with weak binding energy, that have been discovered recently in different families of intramolecular singlet fission materials. The PI will perform high order multiple reference configuration interaction-calculations within the semiempirical Pariser-Parr-Pople Hamiltonian using a diagrammatic exciton basis that will yield precise structure-property correlations with predictive capability. The goal of this research is to arrive at structural features that will give fast generation of free triplets in ultrafast times. The research contributes to fundamental knowledge that underlies solar energy and other technologies, particularly those that could be based on organic materials. Junior researchers involved in this project are gaining experience in state-of-the-art computational methods, including quantum many-body physics and chemistry.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
该奖项支持在有机材料中将太阳能转化为电能的物理过程的理论和计算研究。太阳能电池吸收阳光并发电,在减少对矿物燃料衍生能源的需求方面正在并将继续发挥重要作用。由有机分子或聚合物构造的太阳能电池是令人感兴趣的,因为它们便宜、易于加工、重量轻且灵活。由于热力学的限制,今天的有机太阳能电池产生的电力是有限的。目前有大量的科学努力来克服这些限制,并构建产生更高功率的太阳能电池。一种有希望的方法是使用单线态裂变,这是一种光吸收产生的电流原则上加倍的物理过程。单重态裂变的实际应用需要进一步的研究。这里电荷的产生分两步进行,虽然在发色团的开发中已经取得了令人印象深刻的成功,其中第一步非常有效,但在几乎所有情况下,第二步都需要太长的时间,并且电荷,因此,能量,在复合过程中损失。PI将进行量子化学计算,这将导致新的分子材料,其中单线态裂变的第二步,电荷分离,将发生超快,从而导致具有更高量子效率的有机太阳能电池。这项研究的很大一部分是与专门从事单线态裂变实验研究的小组合作进行的。这项工作的更广泛的影响包括一名研究生和一名博士后研究员的跨学科培训,在服务不足的群体中培养对化学和物理的兴趣的外联工作,以及提高科学素养和公众意识。技术概要该奖项支持有机太阳能电池材料中单线态裂变过程的理论和计算研究和教育。直到最近,对单重态裂变的研究都集中在设计能够快速实现单重态到三重态-三重态转换的材料上。快速三重态-三重态产生;然而,这是强发色团间耦合的结果,强发色团间耦合也导致强三重态-三重态多激子结合和快速三重态重组,而不是产生自由三重态。克服这一僵局需要清楚地了解键合图案和三重态-三重态多激子的产生之间的关系,这些激子具有弱结合能,最近在不同的分子内单重态裂变材料家族中被发现。PI将使用图形激子基础在半经验Pariser-Parr-Pople哈密顿量内执行高阶多参考组态相互作用计算,该基础将产生具有预测能力的精确结构-性质相关性。这项研究的目标是达到结构特征,这将使快速生成的自由三胞胎在超快时间。这项研究有助于太阳能和其他技术的基础知识,特别是那些可能基于有机材料的技术。参与该项目的初级研究人员正在获得最先进的计算方法的经验,包括量子多体物理和化学。该奖项反映了NSF的法定使命,并通过使用基金会的知识价值和更广泛的影响审查标准进行评估,被认为值得支持。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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Sumitendra Mazumdar其他文献
Sumitendra Mazumdar的其他文献
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{{ truncateString('Sumitendra Mazumdar', 18)}}的其他基金
Distinct photophysics of the spin-entangled triplet-triplet versus free triplets in organic semiconductors
有机半导体中自旋纠缠三重态与自由三重态的独特光物理学
- 批准号:
1764152 - 财政年份:2018
- 资助金额:
$ 40.5万 - 项目类别:
Standard Grant
Electron correlation effects on excited state behavior of carbon-based semiconductors.
电子相关效应对碳基半导体激发态行为的影响。
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1151475 - 财政年份:2012
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$ 40.5万 - 项目类别:
Continuing Grant
Photophysics of Conjugated Polymer Thin Films and Semiconducting Single-Walled Carbon Nanotubes
共轭聚合物薄膜和半导体单壁碳纳米管的光物理
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0705163 - 财政年份:2007
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$ 40.5万 - 项目类别:
Continuing Grant
Electron-Electron Interactions and the Photophysics of Semiconducting Conjugated Polymers and Single-Walled Carbon Nanotubes
半导体共轭聚合物和单壁碳纳米管的电子-电子相互作用和光物理
- 批准号:
0406604 - 财政年份:2004
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$ 40.5万 - 项目类别:
Continuing Grant
US-India Cooperative Research: Theory of Pi-Conjugated Photonic Materials
美印合作研究:π共轭光子材料理论
- 批准号:
0138051 - 财政年份:2002
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$ 40.5万 - 项目类别:
Standard Grant
Electron Correlation Effects on the Photophysics and Device Physics of Pi-conjugated Polymers
电子相关效应对 Pi 共轭聚合物光物理和器件物理的影响
- 批准号:
0101659 - 财政年份:2001
- 资助金额:
$ 40.5万 - 项目类别:
Continuing Grant
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