Multiple resonance induced thermally activated delayed fluorescence: effect of chemical modification

Author:

Wang XiaopengORCID,Gao Siyu,Wang Aizhu,Wang Bo,Marom NoaORCID

Abstract

Abstract Thermally activated delayed fluorescence (TADF) is the internal conversion of triplet excitons into singlet excitons via reverse intersystem crossing (RISC). It improves the efficiency of organic light-emitting diodes (OLED) by enabling the harvesting of nonradiative triplet excitons. Multiple resonance (MR) induced TADF chromophores exhibit an additional advantage of high color purity due to their rigid conformation. However, owing to the strict design rules there is a limited number of known MR-TADF chromophores. For applications in full-color high-resolution OLED displays, it is desirable to extend the variety of available chromophores and their color range. We computationally explore the effect of chemical modification on the properties of the MR-TADF chromophore quinolino[3,2,1-de]acridine-5,9-dione (QAD). QAD derivatives are evaluated based on several metrics: The formation energy is associated with the ease of synthesis; The spatial distribution of the frontier orbitals indicates whether a compound remains an MR-TADF chromophore or turns into a donor–acceptor TADF chromophore; The change of the singlet excitation energy compared to the parent compound corresponds to the change in color; The energy difference between the lowest singlet and triplet states corresponds to the barrier to RISC; The reorganization energy is associated with the color purity. Based on these metrics, QAD-6CN is predicted to be a promising MR-TADF chromophore with a cyan hue. This demonstrates that computer simulations may aid the design of new MR-TADF chromophores by chemical modification.

Funder

Division of Materials Research

National Energy Research Scientific Computing Center

Argonne Leadership Computing Facility

Natural Science Foundation of Shandong Province

Publisher

IOP Publishing

Subject

Electrochemistry,Materials Chemistry,Electrical and Electronic Engineering,Condensed Matter Physics,Electronic, Optical and Magnetic Materials

Cited by 2 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3