Catalyst Project: Quantum-Mechanical Investigation of Structure-Property Relationships in Organic Emitters for Efficient Thermally Activated Delayed Fluorescence (TADF)

催化剂项目：有机发射体结构-性能关系的量子力学研究，实现高效热激活延迟荧光 (TADF)

• 批准号: 1955299
• 负责人: Seyhan Salman
• 金额: $ 20万
• 依托单位: Clark Atlanta University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2020
• 资助国家: 美国
• 起止时间: 2020-05-15 至 2023-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1955299&HistoricalAwards=false
• 关键词: Catalyst; Project; Quantum; Mechanical; Investigation

Research Initiation Awards provide support for junior and mid-career faculty at Historically Black Colleges and Universities who are building new research programs or redirecting and rebuilding existing research programs. It is expected that the award helps to further the faculty member's research capability and effectiveness, improve research and teaching at the home institution, and involves undergraduate students in research experiences. The award to Clark Atlanta University has potential to broaden impacts in several areas. The use of computational methods to study light emitting diodes will result in an ability to predict the properties of these systems and increase performance through efficient design. The research will present an opportunity for undergraduate students to develop skills of scientific research and computational modeling. These skills will allow students to explore career opportunities in fields such as chemistry, materials, molecular modeling, computation and data science.This project focuses on the theoretical characterization of purely organic electronic materials for efficient Thermally Activated Delayed Fluorescence (TADF). The goal is to develop novel organic materials for TADF-based Organic Light Emitting Diodes (OLEDs). By using state-of-the-art theoretical and computational methodologies based on Density Functional Theory (DFT) applied with range-separated hybrid functionals, the research team will study the electronic and optical properties of carbazole-based donor-acceptor compounds as TADF organic emitters. The research team will develop: (1) a comprehensive description, at the molecular level, of the fundamental photophysical processes of TADF emitters; (2) a modeling protocol that can accurately describe the electronic structure of such emitters; (3) structure-property relationships; and provide theoretical guidelines for the design of new materials and/or selection of existing materials with well-defined properties leading to devices with improved performances. Thus, this project will contribute to the new materials development effort for displays in particular TADF-based OLEDs.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.

研究启动奖为历史悠久的黑人学院和大学的初级和中期教师提供支持，他们正在建立新的研究项目或重新调整和重建现有的研究项目。预计该奖项有助于提高教师的研究能力和效率，改善所在机构的研究和教学，并让本科生参与研究经验。授予克拉克亚特兰大大学的奖项有可能扩大在多个领域的影响。使用计算方法来研究发光二极管将能够预测这些系统的特性并通过有效的设计提高性能。该研究将为本科生提供培养科学研究和计算建模技能的机会。这些技能将使学生能够探索化学、材料、分子建模、计算和数据科学等领域的职业机会。该项目重点关注纯有机电子材料的理论表征，以实现高效的热激活延迟荧光（TADF）。目标是为基于 TADF 的有机发光二极管 (OLED) 开发新型有机材料。通过使用基于密度泛函理论（DFT）和范围分离杂化泛函的最先进的理论和计算方法，研究小组将研究基于咔唑的供体-受体化合物作为TADF有机化合物的电子和光学性质。发射器。研究团队将开发：（1）在分子水平上全面描述TADF发射器的基本光物理过程； (2) 能够准确描述此类发射体电子结构的建模协议； (3)结构-性能关系；并为新材料的设计和/或选择具有明确特性的现有材料提供理论指导，从而提高器件的性能。因此，该项目将为显示器（特别是基于 TADF 的 OLED）的新材料开发工作做出贡献。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力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

Delayed Luminescence in 2-Methyl-5-(penta(9-carbazolyl)phenyl)-1,3,4-oxadiazole Derivatives

• DOI: 10.1021/acs.jpca.2c05392
• 发表时间: 2022-10-10
• 期刊: JOURNAL OF PHYSICAL CHEMISTRY A
• 影响因子: 2.9
• 作者: Cooper, Matthew W.;Zhang, Xiaoqing;Marder, Seth R.
• 通讯作者: Marder, Seth R.

Advancing Organic Semiconductors through Computational Research

通过计算研究推进有机半导体

• DOI: 10.33548/scientia800
• 发表时间: 2022
• 期刊: Scientia
• 作者: Salman, Seyhan

Identifying the origin of delayed electroluminescence in a polariton organic light-emitting diode

• DOI: 10.1515/nanoph-2023-0587
• 发表时间: 2023-09
• 期刊: Nanophotonics
• 影响因子: 7.5
• 作者: A. Abdelmagid;Hassan A. Qureshi;Michael A. Papachatzakis;Olli Siltanen;Manish Kumar;Ajith Ashokan;Seyhan Salman;K. Luoma;Konstantinos S. Daskalakis

Effect of methoxy-substitutions on the hole transport properties of carbazole-based compounds: pros and cons

• DOI: 10.1039/d1tc02000e
• 发表时间: 2021-08
• 期刊: Journal of Materials Chemistry C
• 影响因子: 6.4
• 作者: Seyhan Salman;Xavier Sallenave;A. Bucinskas;D. Volyniuk;O. Bezvikonnyi;V. Andrulevičienė;J. Gražulevičius;G. Sini