Theoretical perspective for structural isomerism effect on photoelectric properties of organic room temperature phosphorescence molecules

系统间交叉 磷光 有机发光二极管 分子间力 化学物理 动力学蒙特卡罗方法 材料科学 辐射传输 分子 化学 激发态 荧光 原子物理学 纳米技术 蒙特卡罗方法 单重态 物理 光学 有机化学 统计 数学 图层(电子)
作者
L HUANLING,Qingfang Mu,Xin Zhao,Yan Wang,Yuzhi Song,Lili Lin,Sheng Wang,Jianzhong Fan
出处
期刊:Materials Today Chemistry [Elsevier BV]
卷期号:34: 101814-101814 被引量:5
标识
DOI:10.1016/j.mtchem.2023.101814
摘要

Purely organic room temperature phosphorescence (RTP) materials have garnered extensive attentions in anti-counterfeiting and encryption, information display, biological imaging and organic light emitting diodes (OLEDs) due to the features of long lifetimes, low toxicity and good biocompatibility. Nevertheless, both the species and amounts of the efficient RTP molecules are far from meeting the requirements for practical applications, and the quantitative relationship between molecular structures and optoelectronic properties needs full elucidated. Herein, the photophysical properties and properties of three isomers (o-BA, m-BA and p-BA) are explored based on the first-principles calculations coupled with thermal vibration correlation function (TVCF) method and kinetic Monte Carlo simulations. The substituent effects on the molecular structures, intermolecular interactions, transition properties, Huang-Rhys factors and reorganization energies, excited state dynamics as well as transfer integrals and charge carrier mobilities are investigated in detail to clarify the structure-property relationships. Results show that o-BA achieves fast radiative rate on account of impressive transition dipole moment and oscillator strength, but equally large non-radiative decay rate leads to low RTP efficiency. Promisingly, the highest holes mobility is determined for o-BA due to the largest transfer integrals of holes originating from the strong intermolecular interactions. In addition, compared with o-BA and p-BA, m-BA could achieve fast intersystem crossing (ISC) rate with large spin orbit coupling constant and low non-radiative decay rate with small geometric structure changes. Relatively balanced holes and electrons mobilities of m-BA have been demonstrated, which contributes to the recombination of excitons and the improvement of luminescence efficiency. For p-BA, the strong intermolecular hydrogen bonding restricts the free rotation of single bonds and promotes the molecular coplanarity, which contributes to efficient emission. Furthermore, the charge mobility is calculated and the temperature dependence is investigated, the hopping mechanisms for studied isomers are illustrated. This work reveals the relationship among molecular structures, crystal packing modes, photophysical properties and charge transport properties of isomers, and provides an insight for molecular design and property prediction.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
刘刘完成签到,获得积分10
1秒前
Tom完成签到,获得积分10
2秒前
Villanellel发布了新的文献求助10
3秒前
程艳完成签到 ,获得积分10
4秒前
MINGHUI完成签到,获得积分10
5秒前
5秒前
子车半烟完成签到,获得积分10
5秒前
7秒前
淳于安筠完成签到,获得积分10
7秒前
雨晴完成签到,获得积分10
10秒前
jbq发布了新的文献求助10
10秒前
joshar完成签到,获得积分10
10秒前
11秒前
量子星尘发布了新的文献求助10
13秒前
blueblue完成签到,获得积分10
15秒前
落后秋烟完成签到,获得积分10
17秒前
大橙子发布了新的文献求助10
18秒前
LMY完成签到 ,获得积分10
18秒前
Betty完成签到 ,获得积分10
18秒前
NexusExplorer应助jbq采纳,获得10
19秒前
渔渔完成签到 ,获得积分10
19秒前
20秒前
Tangyartie完成签到 ,获得积分10
20秒前
skbkbe完成签到 ,获得积分10
21秒前
陈俊雷完成签到 ,获得积分0
22秒前
阿苗完成签到,获得积分10
23秒前
神勇的天问完成签到 ,获得积分10
24秒前
24秒前
advance完成签到,获得积分10
24秒前
李cc发布了新的文献求助10
25秒前
蒋念寒发布了新的文献求助10
26秒前
Sindy完成签到,获得积分10
26秒前
彭于晏应助HH采纳,获得30
28秒前
28秒前
朴实的小萱完成签到 ,获得积分10
29秒前
科研通AI5应助哭泣笑柳采纳,获得10
29秒前
29秒前
温暖的蚂蚁完成签到 ,获得积分10
32秒前
dhn123完成签到,获得积分10
32秒前
ccx完成签到,获得积分10
32秒前
高分求助中
【提示信息,请勿应助】关于scihub 10000
Les Mantodea de Guyane: Insecta, Polyneoptera [The Mantids of French Guiana] 3000
徐淮辽南地区新元古代叠层石及生物地层 3000
The Mother of All Tableaux: Order, Equivalence, and Geometry in the Large-scale Structure of Optimality Theory 3000
Handbook of Industrial Diamonds.Vol2 1100
Global Eyelash Assessment scale (GEA) 1000
Picture Books with Same-sex Parented Families: Unintentional Censorship 550
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 4038184
求助须知:如何正确求助?哪些是违规求助? 3575908
关于积分的说明 11373872
捐赠科研通 3305715
什么是DOI,文献DOI怎么找? 1819255
邀请新用户注册赠送积分活动 892662
科研通“疑难数据库(出版商)”最低求助积分说明 815022