Organic Electronics最新文献

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High triplet hexahydroacridine derivatives as a host prevent exciton diffusion to adjacent layers in solution processed OLEDs 在溶液处理的有机发光二极管中,作为宿主的高三态六氢吖啶衍生物可防止激子扩散到邻近层
IF 2.7 4区 工程技术
Organic Electronics Pub Date : 2024-11-09 DOI: 10.1016/j.orgel.2024.107162
Mageshwari Anandan , Stepan Kment , Radek Zboril , Sergii Kalytchuk , Giedrius Janusas , Praveen B. Managutti , Sharmarke Mohamed , Roghaiyeh Mazloumihaghghi , Mozhgan Hosseinnezhad , Jean Michel Nunzi , Venkatramaiah Nutalapati , Sohrab Nasiri
{"title":"High triplet hexahydroacridine derivatives as a host prevent exciton diffusion to adjacent layers in solution processed OLEDs","authors":"Mageshwari Anandan ,&nbsp;Stepan Kment ,&nbsp;Radek Zboril ,&nbsp;Sergii Kalytchuk ,&nbsp;Giedrius Janusas ,&nbsp;Praveen B. Managutti ,&nbsp;Sharmarke Mohamed ,&nbsp;Roghaiyeh Mazloumihaghghi ,&nbsp;Mozhgan Hosseinnezhad ,&nbsp;Jean Michel Nunzi ,&nbsp;Venkatramaiah Nutalapati ,&nbsp;Sohrab Nasiri","doi":"10.1016/j.orgel.2024.107162","DOIUrl":"10.1016/j.orgel.2024.107162","url":null,"abstract":"<div><div>One important key to improve OLEDs technology is the development and synthesis of high triplet energy host materials, which play a crucial role in improving the efficiency and lifetime. The present approach shows that it is possible to control the properties of the host materials by carefully selecting the units. Therefore, a hexahydroacridine derivative was chosen to increase the E<sub>T</sub> value due to lower conjugation. In this study, three hosts with high triplet energy (&gt;3 eV) were designed and investigated based on hexahydroacridine (ACD) as a constant unit and branches of triphenylamine (TPA), pyrene and pyridine derivatives as different groups. Density functional theory (DFT) calculations showed the agreement of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) values with the experimental results, with the highest HOMO from DFT calculation at 5.95 eV and cyclic voltammetry (CV) at 6.09 eV for the ACD-PYRIDINE. The photophysical properties were fully discussed and revealed the fluorescence mechanism of the hosts, so that with the addition of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N3, N3, N6, N6-tetraphenyl-9H-carbazole-3,6-diamine (DACT-II), thermally activated delayed fluorescence (TADF) was achieved in the emitter layer with different concentrations of the hosts of 50, 70 and 90 wt%. The promising synthesized hosts were used for the fabrication of green TADF OLEDs. The fabricated OLED based on 90 % wt. ACD-TPA had CIE coordinates X = 0.26385 and Y = 0.55236, with turn on voltage 3.5 V, as well as current efficiency (CE), power efficiency (PE) and external quantum efficiency (EQE) of 40 cd A<sup>−1</sup>, 26 lm.W<sup>−1</sup> and 13 %, respectively. Furthermore, the extracted brightness (52508 cd m<sup>−2</sup>) exceeded the values from previous studies based on acridine as an emitter layer in doped OLEDs.</div></div>","PeriodicalId":399,"journal":{"name":"Organic Electronics","volume":"136 ","pages":"Article 107162"},"PeriodicalIF":2.7,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654158","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Naphthalene-Arylamine starburst architectures: Novel hole transport materials for enhanced OLED performance 萘-芳胺星爆结构:提高 OLED 性能的新型空穴传输材料
IF 2.7 4区 工程技术
Organic Electronics Pub Date : 2024-11-09 DOI: 10.1016/j.orgel.2024.107160
Jinxin Miao , Zhiyuan Chen , Peng Xu , Xudong Cao , Kai Xu , Senqiang Zhu , Rui Liu , Chong Li , Guangliang Song
{"title":"Naphthalene-Arylamine starburst architectures: Novel hole transport materials for enhanced OLED performance","authors":"Jinxin Miao ,&nbsp;Zhiyuan Chen ,&nbsp;Peng Xu ,&nbsp;Xudong Cao ,&nbsp;Kai Xu ,&nbsp;Senqiang Zhu ,&nbsp;Rui Liu ,&nbsp;Chong Li ,&nbsp;Guangliang Song","doi":"10.1016/j.orgel.2024.107160","DOIUrl":"10.1016/j.orgel.2024.107160","url":null,"abstract":"<div><div>The excellent hole transfer material (HTM) is beneficial to improve the stability of the device, reduce turn-on voltage(V<sub>on</sub>) and make full use of the potential performance of the developed emissive materials. In this work, we designed and synthesized four HTMs with triarylamine and naphthalene compounds - <strong>SHT1- SHT4</strong>. The characteristics of these four compounds were investigated by TGA, DSC. UV–vis absorption and photoluminescence spectra. These four HTMs all exhibit excellent hole transmission capability for their high triplet energy levels (E<sub>T</sub>), outstanding thermal property, morphological stabilities and appropriate highest occupied molecular orbital (HOMO) energy levels with emissive layer (EML). Four top-emission blue OLEDs with <strong>SHT1 - SHT4</strong> as hole transport layer (HTL) were fabricated and show good electroluminescence (EL) property. The results show that the device incorporating <strong>SHT3</strong> exhibit the best device performances with a low V<sub>on</sub> of 2.79 V, external quantum efficiency (EQE<sub>max</sub>) of 19.7 %, highest current efficiency (CE<sub>max</sub>) and highest Power efficiency (PE<sub>max</sub>) of 8.86 cd A<sup>−1</sup> and 9.05 lm/W, respectively.</div></div>","PeriodicalId":399,"journal":{"name":"Organic Electronics","volume":"136 ","pages":"Article 107160"},"PeriodicalIF":2.7,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654159","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cyclic(amino)(barrelene)carbene metal amide complexes: Synthesis and thermally activated delayed fluorescence 环(氨基)(桶烯)碳烯金属酰胺配合物:合成与热激活延迟荧光
IF 2.7 4区 工程技术
Organic Electronics Pub Date : 2024-11-07 DOI: 10.1016/j.orgel.2024.107156
Charlotte Riley , William Jones , Nguyen Le Phuoc , Mikko Linnolahti , Alexander S. Romanov
{"title":"Cyclic(amino)(barrelene)carbene metal amide complexes: Synthesis and thermally activated delayed fluorescence","authors":"Charlotte Riley ,&nbsp;William Jones ,&nbsp;Nguyen Le Phuoc ,&nbsp;Mikko Linnolahti ,&nbsp;Alexander S. Romanov","doi":"10.1016/j.orgel.2024.107156","DOIUrl":"10.1016/j.orgel.2024.107156","url":null,"abstract":"<div><div>Carbene-metal-amide (CMA) complexes based on cyclic(amino)(barrelene)carbene (CABC) ligands have been prepared for both Cu(I) and Au(I) metal centres. Synthetic protocols based on the conventional and microwave heating enabled ten-fold shorter reaction times and high yields of the CMA materials. Stabilization of the lowest unoccupied molecular orbital (LUMO) effects the electronic and photophysical properties. These materials benefit from short excited state lifetimes down to 0.9 μs and photoluminescence quantum yields up to 66 %. Nonradiative processes are revealed and associated with the rotational freedom of the aryl moiety in the CABC carbene ligand. Steady-state and time-resolved photoluminescence spectroscopy was used to estimate an activation energy barrier of 83 meV between singlet and triplet charge transfer (CT) excited states. Varied temperature photoluminescence confirms that <sup>3</sup>CT photoluminescence remains even at 18 K, with no contribution from locally excited triplet states <sup>3</sup>LE. Molecular design rules have been enhanced to propose bright thermally activated delayed fluorescence (TADF) CMA emitters.</div></div>","PeriodicalId":399,"journal":{"name":"Organic Electronics","volume":"137 ","pages":"Article 107156"},"PeriodicalIF":2.7,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142702459","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Interface modification based on norfloxacin for enhancing the performance of the inverted perovskite solar cells 基于诺氟沙星的界面改性用于提高倒置型过氧化物太阳能电池的性能
IF 2.7 4区 工程技术
Organic Electronics Pub Date : 2024-11-06 DOI: 10.1016/j.orgel.2024.107161
Bo Qin , Xinying Chen , Xinyi Huang , Zhen He , Tingjun Wu , Dongjie Wang , Yu Huang , Jiang Wang , Zheling Zhang , Jian Xiong , Jian Zhang
{"title":"Interface modification based on norfloxacin for enhancing the performance of the inverted perovskite solar cells","authors":"Bo Qin ,&nbsp;Xinying Chen ,&nbsp;Xinyi Huang ,&nbsp;Zhen He ,&nbsp;Tingjun Wu ,&nbsp;Dongjie Wang ,&nbsp;Yu Huang ,&nbsp;Jiang Wang ,&nbsp;Zheling Zhang ,&nbsp;Jian Xiong ,&nbsp;Jian Zhang","doi":"10.1016/j.orgel.2024.107161","DOIUrl":"10.1016/j.orgel.2024.107161","url":null,"abstract":"<div><div>The hydrophobic organic hole transport layer, Poly[bis(4-phenyl)(2,4,6-triMethylphenyl)amine] (PTAA), in inverted perovskite solar cells leads to interfacial contact issues at the anode. These issues result in significant non-radiative recombination losses and unstable interfaces, which hinder the enhancement of both device performance and stability. In this work, we have developed a green, low-cost, solution-processable anode interfacial material called norfloxacin (NFXc) to enhance the wettability of PTAA, addressing the wettability mismatch between the hydrophobic PTAA layer and the highly polar perovskite precursor. The impact of NFXc on the physical properties of the films and devices has been systematically investigated. The results demonstrate that trap passivation, perovskite crystallinity adjustment, and improved charge transfer dynamics are achieved with this buried interface modification. With the introduction of NFXc, a power conversion efficiency of 19.46 % and a fill factor of 83.05 % were achieved based on solution-processed MAPbI<sub>3</sub>/PCBM heterojunctions with NFXc modification. Additionally, the experiments indicated that the NFXc-modified device can maintain its initial PCE value even after 3500 h.</div></div>","PeriodicalId":399,"journal":{"name":"Organic Electronics","volume":"136 ","pages":"Article 107161"},"PeriodicalIF":2.7,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654539","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Novel isocyanobenzene carbazole-based thermally activated delayed fluorophors towards solution-processed blue emitting OLED devices with high efficiency
IF 2.7 4区 工程技术
Organic Electronics Pub Date : 2024-11-05 DOI: 10.1016/j.orgel.2024.107155
Yang Xiao , Tianyu Huang , Guimin Zhao , Wei Jiang , Dongdong Zhang , Lian Duan
{"title":"Novel isocyanobenzene carbazole-based thermally activated delayed fluorophors towards solution-processed blue emitting OLED devices with high efficiency","authors":"Yang Xiao ,&nbsp;Tianyu Huang ,&nbsp;Guimin Zhao ,&nbsp;Wei Jiang ,&nbsp;Dongdong Zhang ,&nbsp;Lian Duan","doi":"10.1016/j.orgel.2024.107155","DOIUrl":"10.1016/j.orgel.2024.107155","url":null,"abstract":"<div><div>Achieving efficient blue emission is an exigent challenge for the application of thermally activated delayed fluorescent organic light-emitting diodes (TADF-OLEDs). Carbazole benzonitrile-based TADF molecules exhibit promising performance in achieving the goal. Here, by replacing the cyano group in the sensitizer with the isocyano group, a 9 nm hypochromatic shift in photoluminescence spectra of the sensitizer and an enhanced efficiency of the Förster energy transfer (FET) in TADF-sensitized fluorescence (TSF) is found. By using the isocyano-based compounds as sensitizers, a maximum external quantum efficiency of 24.5 % is obtained in solution-processed OLEDs, surpassing the cyano-based counterparts with similar structures. Moreover, the full width at half maximum (FWHM) of the emitter in the electroluminescence spectrum is also decreased from 47 nm to 38 nm, indicating a more complete energy transfer.</div></div>","PeriodicalId":399,"journal":{"name":"Organic Electronics","volume":"137 ","pages":"Article 107155"},"PeriodicalIF":2.7,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142746553","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Multifunctional thermally activated delayed fluorescence emitter for both doped and non-doped organic light emitting diodes 用于掺杂和非掺杂有机发光二极管的多功能热激活延迟荧光发射器
IF 2.7 4区 工程技术
Organic Electronics Pub Date : 2024-11-05 DOI: 10.1016/j.orgel.2024.107157
Nisha Yadav, Pachaiyappan Rajamalli
{"title":"Multifunctional thermally activated delayed fluorescence emitter for both doped and non-doped organic light emitting diodes","authors":"Nisha Yadav,&nbsp;Pachaiyappan Rajamalli","doi":"10.1016/j.orgel.2024.107157","DOIUrl":"10.1016/j.orgel.2024.107157","url":null,"abstract":"<div><div>Developing efficient smart materials that display mechanochromic luminescence (MCL) and thermally activated delayed fluorescence (TADF) remains a formidable challenge. Herein, we designed and synthesized a multifunctional emitter, 2BPy-<em>m</em>TC, where benzoyl pyridyl (2BPy) acts as an acceptor and 3,6-di-<em>tert</em>-butyl-9<em>H</em>-carbazole (TC) acts as a donor. 2BPy-<em>m</em>TC exhibits blue emission with <em>λ</em><sub><em>max</em></sub> of 456 nm in pristine form and emission shifted to green with <em>λ</em><sub><em>max</em></sub> of 495 nm upon grinding. Interestingly, when fumed with CH<sub>2</sub>Cl<sub>2</sub>, the emission reverts to deep blue at <em>λ</em><sub><em>max</em></sub> of 440 nm. 2BPy-<em>m</em>TC possesses a <em>ΔE</em><sub><em>ST</em></sub> of 0.20 eV in neat film and 0.11 eV in doped film (5 wt% 2BPy-<em>m</em>TC: <em>m</em>CBP) and exhibits a PLQY of 42 % in neat film and 59 % in doped film. The transient photoluminescence (PL) decay curves show a delayed lifetime of 110.3 μs for the neat film and 192.9 μs for the doped film and confirm the TADF property in both doped and non-doped film. It shows an <em>EQE</em><sub><em>max</em></sub> of 16.3 % in doped device with an emission maximum of 484 nm. Conversely, it retains the <em>EQE</em><sub><em>max</em></sub> of 13.8 % in non-doped device with a slight red shift in the emission maximum (496 nm). This discovery opens a new avenue for designing multifunctional emitters with improved EL performance.</div></div>","PeriodicalId":399,"journal":{"name":"Organic Electronics","volume":"136 ","pages":"Article 107157"},"PeriodicalIF":2.7,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654155","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Recent progress in high-performance thermally activated delayed fluorescence exciplexes based on multiple reverse intersystem crossing channels 基于多个反向系统间穿越通道的高性能热激活延迟荧光赋形剂的最新进展
IF 2.7 4区 工程技术
Organic Electronics Pub Date : 2024-11-05 DOI: 10.1016/j.orgel.2024.107159
Huitian Du , Yaming Hao , Xijian Zhang , Shuyuan Zhang , Qiang Liu , Zhiyong Pang
{"title":"Recent progress in high-performance thermally activated delayed fluorescence exciplexes based on multiple reverse intersystem crossing channels","authors":"Huitian Du ,&nbsp;Yaming Hao ,&nbsp;Xijian Zhang ,&nbsp;Shuyuan Zhang ,&nbsp;Qiang Liu ,&nbsp;Zhiyong Pang","doi":"10.1016/j.orgel.2024.107159","DOIUrl":"10.1016/j.orgel.2024.107159","url":null,"abstract":"<div><div>In the field of organic light-emitting diodes (OLEDs), exciplex materials with thermally activated delayed fluorescence (TADF) characteristics have garnered significant attention in recent years owing to their potential for high fluorescence efficiency, primarily achieved through the reverse intersystem crossing (RISC) process. By converting non-radiative triplet states to radiative singlet states, the RISC process can effectively regulate exciton behavior, resulting in the harvest of triplet excitons and the improvement of luminescence efficiency. Recently, multi-RISC strategies have been developed to further enhance the performance of TADF exciplex materials and devices. In this paper, we review these research progress in this area. We classify molecular design strategies according to the composition of exciplexes, discuss the design principles and energy-harvesting mechanism of high-performance TADF exciplexes based on multi-RISC strategies, and prospect their further research and development. The progressive endeavors summarized in this review may inspire further research on material design and device fabrication, and promote the development of OLED applications.</div></div>","PeriodicalId":399,"journal":{"name":"Organic Electronics","volume":"136 ","pages":"Article 107159"},"PeriodicalIF":2.7,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654154","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Enhancing the emissive film quality: A new role of TADF materials for high-performance blue perovskite light-emitting diodes 提高发光薄膜质量:TADF 材料在高性能蓝色过氧化物发光二极管中的新作用
IF 2.7 4区 工程技术
Organic Electronics Pub Date : 2024-11-04 DOI: 10.1016/j.orgel.2024.107158
Dengduan Zheng , Yubu Zhou , Yi Dai , Lingjiao Zhang , Qiuyu Long , Baiquan Liu
{"title":"Enhancing the emissive film quality: A new role of TADF materials for high-performance blue perovskite light-emitting diodes","authors":"Dengduan Zheng ,&nbsp;Yubu Zhou ,&nbsp;Yi Dai ,&nbsp;Lingjiao Zhang ,&nbsp;Qiuyu Long ,&nbsp;Baiquan Liu","doi":"10.1016/j.orgel.2024.107158","DOIUrl":"10.1016/j.orgel.2024.107158","url":null,"abstract":"<div><div>Thermally activated delayed fluorescence (TADF) materials are widely used in the field of organic light-emitting diodes (OLEDs) because they can capture both singlet and triplet excitons for light emission. However, only scare attention has been paid to the application of TADF materials in perovskite LEDs (PeLEDs) and the understanding of effects of TADF materials in PeLEDs is limited. In this study, a new role of TADF materials for achieving high-quality perovskite films to enhance the performance of PeLEDs is emphasized. TADF materials are introduced into quasi-2D blue PeLEDs to assist in the crystallization of perovskites during film annealing and ensure the formation of high-quality films with reduced defects, enhancing device performance. Additionally, a step-like hole transport layer has been constructed to reduce the hole transport barrier, which can further enhance the performance of PeLEDs. The resultant blue PeLEDs exhibits an external quantum efficiency of 5.44 %, which is 12.7-fold higher than that of the control device. Furthermore, a turn-on voltage of 2.6 V is achieved, which is the lowest for TADF-based blue PeLEDs. The findings may not only unlock a new role of TADF materials in blue PeLEDs, but also provide an alternative pathway to achieve high-performance PeLEDs.</div></div>","PeriodicalId":399,"journal":{"name":"Organic Electronics","volume":"136 ","pages":"Article 107158"},"PeriodicalIF":2.7,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654156","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Theoretical exploration on the combined effect of isoelectron B-N bonds and B-N resonance skeleton on the thermally activated delayed fluorescence property 等电子 B-N 键和 B-N 共振骨架对热激活延迟荧光特性的综合影响的理论探索
IF 2.7 4区 工程技术
Organic Electronics Pub Date : 2024-11-04 DOI: 10.1016/j.orgel.2024.107154
Lan Zhang , Jing Gao , Qi Wu , Hua-Zheng Dong , Ujala Khan , Yun Geng , Liang Zhao , Zhong-Min Su , Min Zhang , Ying Gao
{"title":"Theoretical exploration on the combined effect of isoelectron B-N bonds and B-N resonance skeleton on the thermally activated delayed fluorescence property","authors":"Lan Zhang ,&nbsp;Jing Gao ,&nbsp;Qi Wu ,&nbsp;Hua-Zheng Dong ,&nbsp;Ujala Khan ,&nbsp;Yun Geng ,&nbsp;Liang Zhao ,&nbsp;Zhong-Min Su ,&nbsp;Min Zhang ,&nbsp;Ying Gao","doi":"10.1016/j.orgel.2024.107154","DOIUrl":"10.1016/j.orgel.2024.107154","url":null,"abstract":"<div><div>The multiple resonance thermally activated delayed fluorescence (MR-TADF) materials has become a hot spot in recent years depending on their potential in achieving an internal quantum efficiency of 100 %. The combined effect of para B-N resonance skeleton and isoelectron B-N bonds on the TADF property was investigated in details by employing density functional theory/time-dependent density functional theory (DFT/TDDFT) in this work based on four polycyclic aromatic molecules. The results show that isoelectron B-N bonds are favorable to the enhancement of spin orbital coupling (SOC) constants between the first singlet state (S<sub>1</sub>) and the first triplet state (T<sub>1</sub>), while para B-N resonance skeleton is more conducive to reducing the energy gap between S<sub>1</sub> and T<sub>1</sub> (Δ<em>E</em><sub>ST</sub>) through realizing short-range charge transfer character and keeping electron and hole localized at different atoms. Accordingly the combination of isoelectron B-N bonds and para B-N resonance skeleton in <strong>m[B-N]N1</strong> and <strong>m[B-N]N2</strong> could realize faster intersystem crossing (ISC) and reverse intersystem crossing (RISC) processes through larger SOC and lower Δ<em>E</em><sub>ST</sub> compared with <strong>BCz-BN</strong> and <strong>NBN-2</strong> which only contain para B-N resonance skeleton and isoelectron B-N bonds, respectively. At the same time, the para B-N resonance skeleton help to stabilize the structure of polycyclic aromatic hydrocarbons and localize the vibration in low frequency region during emission from S<sub>1</sub> to ground state. Thus larger nonradiative rates induced by the rotation of carbazole and tert-butyl carbazole in low frequency region in <strong>m[B-N]N1</strong> and <strong>m[B-N]N2</strong> could be easily reduced by replacing them by small functional group such as electron-donating (-CH<sub>3</sub>) and electron-withdrawing (-CN) groups. Therefore, we can obtain high TADF efficiency through combining para B-N resonance skeleton and isoelectron B-N bonds and suppressing low-frequency vibrations as in our designed molecules <strong>m[B-N]CH</strong><sub><strong>3</strong></sub> and <strong>m[B-N]CN</strong>.</div></div>","PeriodicalId":399,"journal":{"name":"Organic Electronics","volume":"136 ","pages":"Article 107154"},"PeriodicalIF":2.7,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654157","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Molecular engineering of oxadiazole-based small organic-functional molecules as hole transporting materials for dopant-free perovskite solar cells 将恶二唑基有机功能小分子作为无掺杂包晶太阳能电池的空穴传输材料的分子工程学研究
IF 2.7 4区 工程技术
Organic Electronics Pub Date : 2024-11-04 DOI: 10.1016/j.orgel.2024.107153
Kishore Manda , Vinod D. Jadhav , Prabhakar Chetti , Rambabu Gundla , Someshwar Pola
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