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Experimental and theoretical studies of a new NLO active organic salt of 2-amino-4-hydroxy-6-methylpyrimidine and 4-hydroxybenzoic acid 2-amino-4-hydroxy-6-methylpyrimidine 和 4-hydroxybenzoic acid 的新型 NLO 活性有机盐的实验和理论研究
IF 3.8 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.optmat.2024.116394
Mohd Raish , Sultan , Mohammad Jane Alam , Musheer Ahmad , S.M. Afzal , Shabbir Ahmad
The new monohydrate organic salt (AHMPHB) of 2-amino-4-hydroxy-6-methylpyrimidine (AHMP) with 4-hydroxybenzoic acid (HBA) was successfully synthesized and grown as an organic single crystal with characteristic optical quality using the slow evaporation technique (SET). The structural study of the grown crystal was performed using single-crystal XRD. The XRD results revealed that AHMPHB belongs to the triclinic system with space group P-1. Various functional groups of AHMPHB were identified using Raman and FTIR spectroscopic analyses. The optimized geometry and other theoretical results were determined by the DFT/B3LYP method at the 6–311++G(d,p) basis set. The H⋅⋅⋅H and O⋅⋅⋅H intermolecular forces are dominated in the crystal packing and these were explored using Hirshfeld surface and fingerprint plot analyses. TG and DTA studies demonstrate that AHMPHB remains stable up to 140 °C. According to UV–Vis spectral analysis, AHMPHB has exhibited high transparency in the visible region with a direct band gap of 4.10 eV. The NLO measurement of AHMPHB was done using the Z-scan method. The energy of the HOMO-LUMO gap of 4.37 eV was predicted using DFT calculations. NBO analysis was performed to represent the charge transfer between localized bonds and lone pairs. Moreover, the MEP maps, HOMO-LUMO profiles and theoretical NLO parameters of AHMPHB and its constituents are also obtained.
利用慢速蒸发技术(SET)成功合成了 2-amino-4-hydroxy-6-methylpyrimidine (AHMP) 与 4-hydroxybenzoic acid (HBA)的新型一水有机盐 (AHMPHB)。利用单晶 XRD 对生长出的晶体进行了结构研究。X 射线衍射结果表明,AHMPHB 属于空间群 P-1 的三菱系。利用拉曼光谱和傅立叶变换红外光谱分析确定了 AHMPHB 的各种官能团。在 6-311++G(d,p) 基集上,通过 DFT/B3LYP 方法确定了优化的几何形状和其他理论结果。H⋅⋅H 和 O⋅⋅⋅H 分子间作用力在晶体堆积中占主导地位,这些作用力通过 Hirshfeld 表面和指纹图谱分析进行了探讨。TG 和 DTA 研究表明,AHMPHB 在 140 °C 以下仍保持稳定。根据紫外-可见光谱分析,AHMPHB 在可见光区域具有很高的透明度,直接带隙为 4.10 eV。AHMPHB 的 NLO 测量采用 Z 扫描法进行。通过 DFT 计算,预测出 HOMO-LUMO 间隙的能量为 4.37 eV。进行了 NBO 分析,以表示局部键和孤对间的电荷转移。此外,还得到了 AHMPHB 及其成分的 MEP 图、HOMO-LUMO 曲线和理论 NLO 参数。
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引用次数: 0
Surface enhanced Raman scattering-based sensing and ultrafast nonlinear optical properties of silver-hexagonal boron nitride nanocomposites achieved by femtosecond laser ablation 通过飞秒激光烧蚀实现的银六方氮化硼纳米复合材料基于表面增强拉曼散射的传感和超快非线性光学特性
IF 3.8 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.optmat.2024.116393
Kousik Bera , Sree Satya Bharati Moram , Dipanjan Banerjee , Jayeeta Lahiri , Venugopal Rao Soma
This study investigated the surface-enhanced Raman spectroscopy (SERS) properties and nonlinear optical (NLO) behavior of silver nanoparticles (Ag NPs) decorated hexagonal boron nitride (hBN) nanocomposites. Although Ag NPs are known for their excellent plasmonic properties, their susceptibility to oxidation in ambient conditions significantly reduces SERS activity. To overcome this, a femtosecond laser-assisted single-step novel approach is developed for synthesizing hybrid Ag-hBN nanocomposites via ablating Ag target in a solution of exfoliated hBN nanosheets, forming uniformly embedded Ag NPs on hBN nanosheets. The morphological characteristics and elemental compositions were validated by field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), and energy dispersive X-ray spectroscopy (EDS). TEM analysis revealed that Ag NPs averaged 15 nm in size, while hBN nanosheets had lateral dimensions of approximately 250 nm. The SERS activity of the prepared nanocomposites was investigated using dye and explosive molecules, achieving detection sensitivities of 1 μM and 100 μM, respectively, with high reproducibility. These detection sensitivities are significant as they demonstrate the potential of the Ag-hBN nanocomposites for sensitive and reliable detection of trace amounts of analytes. Notably, the Ag-hBN nanocomposites showed enhanced SERS activity compared to pure Ag NPs, with a 2.5-fold improvement for Nile blue, 3.6-fold for methylene blue, and 2.4-fold for RDX. The current study also demonstrates that hBN prevents Ag NPs’ oxidation and preserves the SERS functionality even at elevated temperatures. Furthermore, the NLO properties of the nanocomposites were investigated using the standard Z-scan technique, revealing two-photon and three-photon absorption coefficients of 3 × 10−4 cm/GW and 6.5 × 10−5 cm3/GW2, respectively. The findings highlight the potential of Ag-hBN nanocomposites to enhance SERS and NLO devices, enabling future applications in sensing and photonics.
本研究调查了银纳米粒子(Ag NPs)装饰六方氮化硼(hBN)纳米复合材料的表面增强拉曼光谱(SERS)特性和非线性光学(NLO)行为。尽管银纳米粒子以其卓越的等离子特性而闻名,但其在环境条件下的易氧化性却大大降低了 SERS 的活性。为了克服这一问题,本研究开发了一种飞秒激光辅助的单步合成 Ag-hBN 纳米复合材料的新方法,即在剥离的 hBN 纳米片溶液中烧蚀 Ag 靶材,在 hBN 纳米片上形成均匀嵌入的 Ag NPs。通过场发射扫描电子显微镜(FESEM)、透射电子显微镜(TEM)和能量色散 X 射线光谱(EDS)对其形态特征和元素组成进行了验证。TEM 分析表明,Ag NPs 的平均尺寸为 15 nm,而 hBN 纳米片的横向尺寸约为 250 nm。利用染料分子和爆炸物分子对所制备纳米复合材料的 SERS 活性进行了研究,其检测灵敏度分别达到 1 μM 和 100 μM,且具有很高的重现性。这些检测灵敏度证明了 Ag-hBN 纳米复合材料在灵敏可靠地检测痕量分析物方面的潜力,因此具有重要意义。值得注意的是,与纯 Ag NPs 相比,Ag-hBN 纳米复合材料显示出更强的 SERS 活性,对尼罗蓝的活性提高了 2.5 倍,对亚甲基蓝的活性提高了 3.6 倍,对 RDX 的活性提高了 2.4 倍。目前的研究还表明,hBN 可防止 Ag NPs 氧化,即使在高温下也能保持 SERS 功能。此外,还使用标准 Z 扫描技术研究了纳米复合材料的 NLO 特性,发现其双光子和三光子吸收系数分别为 3 × 10-4 cm/GW 和 6.5 × 10-5 cm3/GW2。这些发现凸显了 Ag-hBN 纳米复合材料在增强 SERS 和 NLO 器件方面的潜力,使其未来在传感和光子学领域的应用成为可能。
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引用次数: 0
Breakdown cost and recycling processes of Bentonite/TiO2 quantum dots of photo and solar degradation of Congo Red dye and industrial dyes wastes 膨润土/二氧化钛量子点光降解和太阳能降解刚果红染料和工业染料废料的分解成本和回收工艺
IF 3.8 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.optmat.2024.116408
Ali Sayqal , Alia A. Alfi , Nada M. Alatawi , S.A. Al-Ghamdi , Ibrahim S.S. Alatawi , Abdulrhman M. Alsharari , Hussain Alessa , Nashwa M. El-Metwaly
This research presents the preparation, characterization, and application of a novel bentonite- TiO2 quantum dot (Bent/TQ) nanocomposite for the efficient photodegradation of Congo Red dye, a common pollutant in industrial wastewater. The composite was prepared via a co-precipitation method followed by calcination, which facilitated the uniform dispersion of TiO2 quantum dots within the bentonite matrix. The resulting material exhibited a high specific surface area of 205.45 m2/g and an optimized band gap of 3.15 eV, making it suitable for visible light photocatalysis. The photocatalytic efficiency of Bent/TQ was evaluated under both xenon lamp irradiation and natural sunlight. The composite demonstrated a significant degradation rate constant of 23.35 × 10⁻³ s⁻1, which is comparable to that of pure TiO2 quantum dots (28.86 × 10⁻³ s⁻1). Mechanistic studies revealed that the primary active species responsible for the degradation were hydroxyl radicals (•OH), generated through the interaction of photogenerated electron-hole pairs with H2O molecules and molecular oxygen. Total Organic Carbon (TOC) and Chemical Oxygen Demand (COD) analyses were employed to assess the mineralization efficiency of the composite. The Bent/TQ catalyst achieved a COD removal efficiency of 84.5 % and a TOC reduction of 76.2 % after 240 min of irradiation under natural sunlight. Reusability tests indicated that the photocatalyst retained approximately 80 % of its original efficiency after seven consecutive cycles, though a slight decline was observed due to particle agglomeration under prolonged light exposure. The economic analysis suggested that the use of Bent/TQ nanocomposites could reduce operational costs by 29.12 % compared to conventional TiO2-based systems, making it a cost-effective solution for large-scale wastewater treatment. This work highlights the potential of Bent/TQ nanocomposites as sustainable and efficient photocatalysts for environmental remediation, with future efforts aimed at enhancing their long-term stability and expanding their applicability to a broader range of pollutants.
本研究介绍了一种新型膨润土-二氧化钛量子点(Bent/TQ)纳米复合材料的制备、表征和应用,用于高效光降解工业废水中常见的污染物刚果红染料。该复合材料是通过共沉淀法和煅烧法制备的,这有利于二氧化钛量子点在膨润土基质中的均匀分散。所制备的材料具有 205.45 m2/g 的高比表面积和 3.15 eV 的优化带隙,因此适用于可见光光催化。在氙灯和自然光照射下,对 Bent/TQ 的光催化效率进行了评估。复合材料的降解速率常数为 23.35 × 10-³ s-1,与纯 TiO2 量子点的降解速率常数(28.86 × 10-³ s-1)相当。机理研究表明,降解的主要活性物种是羟基自由基(-OH),它是通过光生电子-空穴对与 H2O 分子和分子氧的相互作用产生的。总有机碳 (TOC) 和化学需氧量 (COD) 分析用于评估复合材料的矿化效率。在自然阳光下照射 240 分钟后,Bent/TQ 催化剂的 COD 去除率达到 84.5%,TOC 降低率达到 76.2%。可重复使用性测试表明,光催化剂在连续 7 次循环后仍能保持约 80% 的原始效率,但由于颗粒在长时间光照下聚集,效率略有下降。经济分析表明,与传统的基于 TiO2 的系统相比,使用 Bent/TQ 纳米复合材料可降低 29.12% 的运营成本,使其成为大规模废水处理的一种具有成本效益的解决方案。这项工作凸显了 Bent/TQ 纳米复合材料作为可持续高效光催化剂用于环境修复的潜力,未来的工作目标是增强其长期稳定性,并将其适用范围扩大到更广泛的污染物。
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引用次数: 0
Incomplete plasmonic hybridization induced broadband band-stop filtering in metasurface 元表面不完全等离子杂化诱导的宽带带阻滤波
IF 3.8 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.optmat.2024.116404
Shan Huang, Jingrong Zheng, Chuan Yu, Yuanfeng Zhu, Xingfang Luo
Surface plasmon hybridization improves the physical properties of the plasmonic modes and opens up new possibilities for light manipulation at the nanoscale. In this paper, we investigated the broadband band-stop filtering characteristics of a metasurface composed of two metal nanocube arrays separated by a dielectric film. The filtering bandwidth of over 100 nm in the visible region was demonstrated, with a transmittance of less than 0.5 % across the whole filtering range. The incomplete plasmonic hybridization model was proposed, which accurately describes the broadband spectral response. In contrast to full hybridization, incomplete hybrid modes can contain varying percentage admixtures of the primitive modes, allowing incident light in a broadband range to meet the momentum-matching condition. The analysis of the dependence of the reflection, absorption, and transmission spectra on the structural parameters further validates the results. The proposed broadband filter was experimentally validated and found to be in good agreement with numerical results. Our in-depth analysis of the hybrid coupling mechanism opens up a new avenue for designing broadband optical devices.
表面等离子体杂化改善了等离子体模式的物理特性,为在纳米尺度上操纵光提供了新的可能性。在本文中,我们研究了由两个金属纳米立方体阵列组成并被一层电介质薄膜隔开的元表面的宽带带阻滤波特性。结果表明,在可见光区域的滤波带宽超过 100 nm,整个滤波范围内的透过率小于 0.5%。提出的不完全质子杂化模型准确地描述了宽带光谱响应。与完全杂化相比,不完全杂化模式可以包含不同比例的原始模式混合物,从而使入射光在宽带范围内满足动量匹配条件。通过分析反射、吸收和透射光谱与结构参数的关系,进一步验证了上述结果。实验验证了所提出的宽带滤波器,发现它与数值结果十分吻合。我们对混合耦合机制的深入分析为设计宽带光学器件开辟了一条新途径。
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引用次数: 0
Wide-range emission of Er3+/Yb3+ co-doped lanthanum niobates: A study of temperature and excitation-dependent luminescence aiming at applications in Biophotonics Er3+/Yb3+ 共掺杂铌酸镧的宽范围发射:针对生物光子学应用的温度和激发相关性发光研究
IF 3.8 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.optmat.2024.116383
Mateus Grecco Manfré , Fernanda Hediger Borges , Luiz Fernando dos Santos , Vítor dos Santos de Souza , Matheus Castelani , Leonardo V. S. França , Oswaldo Baffa , Rogéria Rocha Gonçalves
We have synthesized Er3+,Yb3+ co-doped lanthanum niobate samples by a sol–gel route and investigated their luminescent properties under different excitation sources aiming at applications in Biophotonics. The samples were crystalline and composed primarily of orthorhombic La3NbO7 with secondary formation of monoclinic LaNbO4. We verified NIR-to-visible upconversion with the naked eye under excitation at 980 and 1550 nm; emission in the green and red regions prevailed, respectively. X-ray excitation revealed prevalent emission in the blue region, attributed to the luminescence of NbO43− groups in the lattice, as well as Er3+ emissions in the visible range. All the samples presented high relative thermal sensitivity (above 1.32 % K−1) and repeatability above 97 % between 243 and 293 K. Based on the investigated luminescent properties, the samples prepared herein are versatile materials with a wide range of potential applications as scintillators, optical markers, energy converters for photodynamic therapy, and nanothermometers.
我们采用溶胶-凝胶法合成了 Er3+、Yb3+ 共掺杂的铌酸镧样品,并研究了它们在不同激发光源下的发光特性,旨在应用于生物光子学领域。样品呈结晶状,主要由正方晶形的 La3NbO7 组成,其次形成单斜晶形的 LaNbO4。在 980 纳米和 1550 纳米的激发下,我们用肉眼验证了近红外到可见光的上转换;分别在绿色和红色区域发射。X 射线激发显示了蓝色区域的普遍发射,这归因于晶格中 NbO43- 基团的发光,以及可见光范围内的 Er3+ 发射。所有样品都具有很高的相对热灵敏度(高于 1.32 % K-1),在 243 至 293 K 之间的重复性高于 97 %。根据所研究的发光特性,本文制备的样品是一种多功能材料,具有作为闪烁体、光学标记、光动力疗法能量转换器和纳米温度计的广泛应用潜力。
{"title":"Wide-range emission of Er3+/Yb3+ co-doped lanthanum niobates: A study of temperature and excitation-dependent luminescence aiming at applications in Biophotonics","authors":"Mateus Grecco Manfré ,&nbsp;Fernanda Hediger Borges ,&nbsp;Luiz Fernando dos Santos ,&nbsp;Vítor dos Santos de Souza ,&nbsp;Matheus Castelani ,&nbsp;Leonardo V. S. França ,&nbsp;Oswaldo Baffa ,&nbsp;Rogéria Rocha Gonçalves","doi":"10.1016/j.optmat.2024.116383","DOIUrl":"10.1016/j.optmat.2024.116383","url":null,"abstract":"<div><div>We have synthesized Er<sup>3+</sup>,Yb<sup>3+</sup> co-doped lanthanum niobate samples by a sol–gel route and investigated their luminescent properties under different excitation sources aiming at applications in Biophotonics. The samples were crystalline and composed primarily of orthorhombic La<sub>3</sub>NbO<sub>7</sub> with secondary formation of monoclinic LaNbO<sub>4</sub>. We verified NIR-to-visible upconversion with the naked eye under excitation at 980 and 1550 nm; emission in the green and red regions prevailed, respectively. X-ray excitation revealed prevalent emission in the blue region, attributed to the luminescence of NbO<sub>4</sub><sup>3−</sup> groups in the lattice, as well as Er<sup>3+</sup> emissions in the visible range. All the samples presented high relative thermal sensitivity (above 1.32 % K<sup>−1</sup>) and repeatability above 97 % between 243 and 293 K. Based on the investigated luminescent properties, the samples prepared herein are versatile materials with a wide range of potential applications as scintillators, optical markers, energy converters for photodynamic therapy, and nanothermometers.</div></div>","PeriodicalId":19564,"journal":{"name":"Optical Materials","volume":"157 ","pages":"Article 116383"},"PeriodicalIF":3.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654313","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Solid-state fluorophores with synergic excited state intramolecular proton transfer (ESIPT) and aggregation-induced emission (AIE) properties as effective non-doped emitters for electroluminescent devices 具有协同激发态分子内质子转移(ESIPT)和聚集诱导发射(AIE)特性的固态荧光团作为电致发光器件的有效非掺杂发射体
IF 3.8 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.optmat.2024.116413
Sujinda Petdee , Suangsiri Arunlimsawat , Teerapat Itsoponpan , Kasin Rueantong , Atthapon Saenubol , Pattarapapa Janthakit , Phattananawee Nalaoh , Taweesak Sudyoadsuk , Vinich Promarak
Here, we present the concept of combining excited-state intramolecular proton transfer (ESIPT) and aggregation-induced emission (AIE) features into a single molecule as a strategy to generate high-performance ESIPT-based non-doped organic light-emitting diodes (OLEDs). Two ESIPT-AIE-type green fluorophores, TBzHPI and TBzHI, are meticulously designed and synthesized by incorporating a conventional AIE moiety of triphenylethylene (TPE) with specific ESIPT cores of 2-(benzo[d]thiazol-2-yl)-6-(1-phenyl-1H-phenanthro [9,10-d]imidazole-2-yl)phenol (BzHPI) and 2-(benzo[d]thiazol-2-yl)-6-(1,4,5-triphenyl-1H-imidazole-2-yl)phenol (BzHI), respectively. The ESIPT and AIE properties are thoroughly validated through both theoretical calculations and experimental investigations. Both TBzHPI and TBzHI exhibit large Stokes shifted emissions (135–146 nm) and strong green emission of the pure keto form in the solid state owing to the collective effects of ESIPT and AIE properties in molecules. Their uses as non-doped emitters in OLEDs have been accomplished, with all devices showing strong keto-form emissions and low turn-on voltages of 2.8 V. Particularly, TBzHPI-based device demonstrates a remarkably high luminance of 54,825 cd m2, a current efficiency (CE) of 18.42 cd A−1, and an external quantum efficiency (EQE) of 5.76 %, with only a slight decrease in efficiency. This finding is significant as it represents the highest EQE reported so far for ESIPT molecules used as non-doped emitters in fluorescent OLEDs.
在这里,我们提出了将激发态分子内质子转移(ESIPT)和聚集诱导发射(AIE)特性结合到单个分子中的概念,以此作为生成基于 ESIPT 的高性能非掺杂有机发光二极管(OLED)的策略。我们精心设计并合成了两种 ESIPT-AIE 型绿色荧光团 TBzHPI 和 TBzHI,将传统的 AIE 分子三苯乙烯(TPE)与特定的 ESIPT 核心 2-(苯并[d]噻唑-2-基)-6-(1-苯基-1H-菲罗[9、10-d]咪唑-2-基)苯酚(BzHPI)和 2-(苯并[d]噻唑-2-基)-6-(1,4,5-三苯基-1H-咪唑-2-基)苯酚(BzHI)。通过理论计算和实验研究,ESIPT 和 AIE 特性得到了充分验证。由于分子中的 ESIPT 和 AIE 特性的集体效应,TBzHPI 和 TBzHI 在固态下都表现出较大的斯托克斯偏移发射(135-146 nm)和纯酮形式的强烈绿色发射。它们已被用作有机发光二极管中的非掺杂发射体,所有器件都显示出强烈的酮形式发射和 2.8 V 的低开启电压。尤其是基于 TBzHPI 的器件,其亮度高达 54,825 cd m2,电流效率 (CE) 为 18.42 cd A-1,外部量子效率 (EQE) 为 5.76 %,效率仅略有下降。这一发现意义重大,因为它代表了迄今为止 ESIPT 分子作为非掺杂发光体用于荧光 OLED 时所报告的最高 EQE。
{"title":"Solid-state fluorophores with synergic excited state intramolecular proton transfer (ESIPT) and aggregation-induced emission (AIE) properties as effective non-doped emitters for electroluminescent devices","authors":"Sujinda Petdee ,&nbsp;Suangsiri Arunlimsawat ,&nbsp;Teerapat Itsoponpan ,&nbsp;Kasin Rueantong ,&nbsp;Atthapon Saenubol ,&nbsp;Pattarapapa Janthakit ,&nbsp;Phattananawee Nalaoh ,&nbsp;Taweesak Sudyoadsuk ,&nbsp;Vinich Promarak","doi":"10.1016/j.optmat.2024.116413","DOIUrl":"10.1016/j.optmat.2024.116413","url":null,"abstract":"<div><div>Here, we present the concept of combining excited-state intramolecular proton transfer (ESIPT) and aggregation-induced emission (AIE) features into a single molecule as a strategy to generate high-performance ESIPT-based non-doped organic light-emitting diodes (OLEDs). Two ESIPT-AIE-type green fluorophores, <strong>TBzHPI</strong> and <strong>TBzHI</strong>, are meticulously designed and synthesized by incorporating a conventional AIE moiety of triphenylethylene (TPE) with specific ESIPT cores of 2-(benzo[d]thiazol-2-yl)-6-(1-phenyl-1H-phenanthro [9,10-d]imidazole-2-yl)phenol (BzHPI) and 2-(benzo[d]thiazol-2-yl)-6-(1,4,5-triphenyl-1H-imidazole-2-yl)phenol (BzHI), respectively. The ESIPT and AIE properties are thoroughly validated through both theoretical calculations and experimental investigations. Both <strong>TBzHPI</strong> and <strong>TBzHI</strong> exhibit large Stokes shifted emissions (135–146 nm) and strong green emission of the pure keto form in the solid state owing to the collective effects of ESIPT and AIE properties in molecules. Their uses as non-doped emitters in OLEDs have been accomplished, with all devices showing strong keto-form emissions and low turn-on voltages of 2.8 V. Particularly, <strong>TBzHPI</strong>-based device demonstrates a remarkably high luminance of 54,825 cd m<sup>2</sup>, a current efficiency (CE) of 18.42 cd A<sup>−1</sup>, and an external quantum efficiency (EQE) of 5.76 %, with only a slight decrease in efficiency. This finding is significant as it represents the highest EQE reported so far for ESIPT molecules used as non-doped emitters in fluorescent OLEDs.</div></div>","PeriodicalId":19564,"journal":{"name":"Optical Materials","volume":"157 ","pages":"Article 116413"},"PeriodicalIF":3.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654274","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Optical and mechanical properties of waterborne nano-CaCO3/polyethylene coatings: Experimental, DFT, and wave optics investigation 水性纳米 CaCO3/ 聚乙烯涂层的光学和机械性能:实验、DFT 和波光学研究
IF 3.8 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.optmat.2024.116377
Zhang Zhexuan , Zhou Yang , Li Runfeng , Zhan Huasheng , Zihua Zhang , Yuanhao Zhao , Li Shibo , Huang Zhenying
This study analyzed the impact of nano-CaCO3 content on the optical and mechanical properties of waterborne nano-CaCO3/polyethylene coatings. The results showed a marginal reduction in lightness (L∗) and contrast ratio alongside incremental nano-CaCO3 content, but substantial increases in scrubbing resistance and stain resistance were observed. Nano-CaCO3 enhances shear resistance through intermolecular interactions. It revealed the interface interaction energy of the nano-CaCO3/polyethylene model at 11.90 kJ/mol. Measured and calculated optical properties confirmed a decrease in L∗ and contrast ratio when TiO2 was replaced by nano-CaCO3. Optical properties were predicted using DFT, and response and impedance matching with varying nano-CaCO3 content were assessed using the wave optics model.
本研究分析了纳米碳酸钙含量对水性纳米碳酸钙/聚乙烯涂料的光学和机械性能的影响。结果表明,随着纳米 CaCO3 含量的增加,亮度(L∗)和对比度略有降低,但耐擦洗性和耐沾污性大幅提高。纳米 CaCO3 通过分子间相互作用增强了抗剪切性。研究表明,纳米 CaCO3/聚乙烯模型的界面相互作用能为 11.90 kJ/mol。测量和计算的光学特性证实,纳米 CaCO3 取代 TiO2 后,L∗ 和对比度均有所下降。使用 DFT 预测了光学特性,并使用波光学模型评估了纳米 CaCO3 含量变化时的响应和阻抗匹配情况。
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引用次数: 0
Influence of Ta2O5 nanoparticles on the polyvinyl alcohol films’ structure and optical parameters for UV shielding applications Ta2O5 纳米粒子对聚乙烯醇薄膜结构和光学参数的影响(紫外线屏蔽应用
IF 3.8 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.optmat.2024.116426
T.S. Soliman
Our current objective is to develop a pioneering system utilizing polyvinyl alcohol (PVA) as a host matrix for the Ta2O5 nanoparticles for shielding applications. The PVA-Ta2O5 films were obtained via casting and characterized using X-ray diffraction (XRD), Fourier transform infrared (FTIR), and a polarized optical microscope. XRD and FTIR analyses showed the incorporation of Ta2O5 nanoparticles in the PVA matrix and the change in the polymeric film structure. The optical bandgap energy of the PVA was affected by the inclusion of Ta2O5 nanoparticles and was investigated through Tauc's relation using the absorption data recorded from the ultraviolet–visible spectrophotometer. The direct/indirect bandgaps decreased from 5.37/4.51 eV to 3.52/2.24 eV for PVA undoped and PVA after doping with 5.7 % Ta2O5, respectively. Moreover, the refractive index of the polymer film increased from 1.9148 for pure PVA to 2.3347 after 5 % Ta2O5 was added to the PVA. Adding Ta2O5 nanoparticles to the PVA film improves PVA's optical parameters, qualifying it for use in many optical applications.
我们目前的目标是开发一种利用聚乙烯醇(PVA)作为 Ta2O5 纳米粒子的宿主基质以实现屏蔽应用的开创性系统。我们通过浇铸获得了 PVA-Ta2O5 薄膜,并使用 X 射线衍射 (XRD)、傅立叶变换红外 (FTIR) 和偏光光学显微镜对其进行了表征。X 射线衍射(XRD)和傅立叶变换红外(FTIR)分析表明,Ta2O5 纳米粒子加入了 PVA 基体,聚合物薄膜结构发生了变化。加入 Ta2O5 纳米粒子后,PVA 的光带隙能受到了影响,并利用紫外-可见分光光度计记录的吸收数据,通过陶氏关系进行了研究。未掺杂的 PVA 和掺杂 5.7 % Ta2O5 后的 PVA 的直接/间接带隙分别从 5.37/4.51 eV 下降到 3.52/2.24 eV。此外,在 PVA 中添加 5 % 的 Ta2O5 后,聚合物薄膜的折射率从纯 PVA 的 1.9148 增至 2.3347。在 PVA 薄膜中添加 Ta2O5 纳米粒子改善了 PVA 的光学参数,使其能够用于多种光学应用。
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引用次数: 0
Photoluminiscence and absorption of emission by phonons of indirect transitions in layered GaS single crystals 层状 GaS 单晶中间接跃迁声子的光致发光和发射吸收
IF 3.8 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.optmat.2024.116395
E. Cristea , A.V. Tiron , E.V. Rusu , A.V. Dorogan , V.V. Zalamai
Absorption in E||b and E⊥c polarizations and photoluminescence at the absorption edge were studied at temperatures range 10–300 K. It was found that the smallest indirect transitions take place from the minimum of conduction band C1 (point M) to the maximum of valence band V1 in the Brillouin zone center (point Γ or nearby). A distance between these extrema is 2.4484 eV at 10 K. In addition, the magnitude of indirect transitions from the second band C2 (point M) to valence band V1 (Brillouin zone center) is 2.4912 eV at 10 K. The splitting of C1–C2 bands in M point of the Brillouin zone is equal to ∼43 meV. The indirect transitions from third conduction band C3 (point K) to valence band V1 in the nearby of Γ point are equal to 2.7683 eV at 10 K. The splitting of conduction bands C2 (point M) and C3 (point K) is higher than one for the splitting C1–C2. It was observed bands associated with self-absorption of photoluminescence emission by phonons with symmetries E1g1+A1g2, A1g2+A1g1 and A1g2+E2g2 involved in indirect transitions.
研究发现,从导带 C1 的最小值(M 点)到布里渊区中心(Γ 点或附近)价带 V1 的最大值之间的间接跃迁最小。此外,在 10 K 时,从第二导带 C2(M 点)到价带 V1(布里渊区中心)的间接跃迁幅度为 2.4912 eV。在 10 K 时,从第三导带 C3(K 点)到价带 V1 的间接跃迁在 Γ 点附近等于 2.7683 eV。观察到的带与声子对光致发光发射的自吸收有关,其对称性为 E1g1+A1g2、A1g2+A1g1 和 A1g2+E2g2 参与间接跃迁。
{"title":"Photoluminiscence and absorption of emission by phonons of indirect transitions in layered GaS single crystals","authors":"E. Cristea ,&nbsp;A.V. Tiron ,&nbsp;E.V. Rusu ,&nbsp;A.V. Dorogan ,&nbsp;V.V. Zalamai","doi":"10.1016/j.optmat.2024.116395","DOIUrl":"10.1016/j.optmat.2024.116395","url":null,"abstract":"<div><div>Absorption in E||b and E⊥c polarizations and photoluminescence at the absorption edge were studied at temperatures range 10–300 K. It was found that the smallest indirect transitions take place from the minimum of conduction band <strong><em>C</em></strong><sub><strong><em>1</em></strong></sub> (point <strong><em>M</em></strong>) to the maximum of valence band <strong><em>V</em></strong><sub><strong><em>1</em></strong></sub> in the Brillouin zone center (point <strong><em>Γ</em></strong> or nearby). A distance between these extrema is 2.4484 eV at 10 K. In addition, the magnitude of indirect transitions from the second band <strong><em>C</em></strong><sub><strong><em>2</em></strong></sub> (point <strong><em>M</em></strong>) to valence band <strong><em>V</em></strong><sub><strong><em>1</em></strong></sub> (Brillouin zone center) is 2.4912 eV at 10 K. The splitting of <strong><em>C</em></strong><sub><strong><em>1</em></strong></sub><strong><em>–C</em></strong><sub><strong><em>2</em></strong></sub> bands in <strong><em>M</em></strong> point of the Brillouin zone is equal to ∼43 meV. The indirect transitions from third conduction band <strong><em>C</em></strong><sub><strong><em>3</em></strong></sub> (point <strong><em>K</em></strong>) to valence band <strong><em>V</em></strong><sub><strong><em>1</em></strong></sub> in the nearby of <strong><em>Γ</em></strong> point are equal to 2.7683 eV at 10 K. The splitting of conduction bands <strong><em>C</em></strong><sub><strong><em>2</em></strong></sub> (point <strong><em>M</em></strong>) and <strong><em>C</em></strong><sub><strong><em>3</em></strong></sub> (point <strong><em>K</em></strong>) is higher than one for the splitting <strong><em>C</em></strong><sub><strong><em>1</em></strong></sub><strong><em>–C</em></strong><sub><strong><em>2</em></strong></sub>. It was observed bands associated with self-absorption of photoluminescence emission by phonons with symmetries <strong><em>E</em></strong><sub><strong><em>1g</em></strong></sub><sup><strong><em>1</em></strong></sup><strong><em>+A</em></strong><sub><strong><em>1g</em></strong></sub><sup><strong><em>2</em></strong></sup>, <strong><em>A</em></strong><sub><strong><em>1g</em></strong></sub><sup><strong><em>2</em></strong></sup><strong><em>+A</em></strong><sub><strong><em>1g</em></strong></sub><sup><strong><em>1</em></strong></sup> and <strong><em>A</em></strong><sub><strong><em>1g</em></strong></sub><sup><strong><em>2</em></strong></sup><strong><em>+E</em></strong><sub><strong><em>2g</em></strong></sub><sup><strong><em>2</em></strong></sup> involved in indirect transitions.</div></div>","PeriodicalId":19564,"journal":{"name":"Optical Materials","volume":"157 ","pages":"Article 116395"},"PeriodicalIF":3.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654315","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis, structure, photo- and electroluminescent properties of methyl- and alkoxy-substituted 4-methyl-N-[2-(phenyliminomethyl)phenyl]benzenesulfamides and their zinc(II) complexes 甲基和烷氧基取代的 4-甲基-N-[2-(苯基亚氨基甲基)苯基]苯磺酰胺及其锌(II)配合物的合成、结构、光和电致发光特性
IF 3.8 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.optmat.2024.116412
Anatolii S. Burlov , Valery G. Vlasenko , Yurii V. Koshchienko , Bogdan V. Chaltsev , Oleg P. Demidov , Alexandra A. Kolodina , Dmitrii A. Garnovskii , Elena V. Braga , Alexey N. Gusev , Wolfgang Linert
A series of novel Zn(II) bischelate complexes based on azomethines of 2-(N-tosylamino)benzaldehyde and aromatic amines (aniline, 4-methylaniline, 4-methoxyaniline, 2-methoxylaniline, and 4-ethoxylanine) were designed and synthesized with the aim of studying their photo- and electro-luminescent properties. The structures of the synthesized azomethines and their complexes were studied by elemental analysis, infrared (IR) and proton nuclear magnetic resonance (1H NMR) spectroscopy. The structure of the Zn(II)-complexes was determined using X-ray diffraction analysis. In the solid state, azomethines exhibit bright luminescence in the yellow part of the spectrum with high emission efficiency and quantum yields of approximately 50 %. Zinc complexes based on them exhibit noticeable luminescence in the solid state and in solutions of methylene chloride. Compared to azomethines, the luminescence maxima of Zn(II) complexes are hypsochromically shifted, and they exhibit pronounced blue-green luminescence. The OLED devices based on zinc(II) complexes emit strong bluish-green light with a peak maximum at 478–490 nm. The device with the best parameters has a maximum luminance of 2103 cd/m2, a current efficiency of 14.0 cd/A, and an overall efficiency of 4.8 %, with a turn-on voltage of 3.6 V.
以 2-(N-对甲苯磺酸氨基)苯甲醛和芳香胺(苯胺、4-甲基苯胺、4-甲氧基苯胺、2-甲氧基苯胺和 4-乙氧基苯胺)的偶氮甲烷为基础,设计并合成了一系列新型双螯合锌(II)配合物,旨在研究它们的光和电致发光特性。通过元素分析、红外线(IR)和质子核磁共振(1H NMR)光谱研究了合成的偶氮甲烷及其配合物的结构。锌(II)络合物的结构是通过 X 射线衍射分析确定的。在固态下,偶氮金属在光谱的黄色部分发出明亮的荧光,发射效率高,量子产率约为 50%。以它们为基础的锌络合物在固态和二氯甲烷溶液中都能发出明显的荧光。与偶氮亚甲基相比,锌(II)配合物的发光最大值发生了低色移,并表现出明显的蓝绿色发光。基于锌(II)配合物的 OLED 器件发出强烈的蓝绿色光,最大峰值在 478-490 纳米。参数最佳的器件最大亮度为 2103 cd/m2,电流效率为 14.0 cd/A,总效率为 4.8%,开启电压为 3.6 V。
{"title":"Synthesis, structure, photo- and electroluminescent properties of methyl- and alkoxy-substituted 4-methyl-N-[2-(phenyliminomethyl)phenyl]benzenesulfamides and their zinc(II) complexes","authors":"Anatolii S. Burlov ,&nbsp;Valery G. Vlasenko ,&nbsp;Yurii V. Koshchienko ,&nbsp;Bogdan V. Chaltsev ,&nbsp;Oleg P. Demidov ,&nbsp;Alexandra A. Kolodina ,&nbsp;Dmitrii A. Garnovskii ,&nbsp;Elena V. Braga ,&nbsp;Alexey N. Gusev ,&nbsp;Wolfgang Linert","doi":"10.1016/j.optmat.2024.116412","DOIUrl":"10.1016/j.optmat.2024.116412","url":null,"abstract":"<div><div>A series of novel Zn(II) bischelate complexes based on azomethines of 2-(<em>N</em>-tosylamino)benzaldehyde and aromatic amines (aniline, 4-methylaniline, 4-methoxyaniline, 2-methoxylaniline, and 4-ethoxylanine) were designed and synthesized with the aim of studying their photo- and electro-luminescent properties. The structures of the synthesized azomethines and their complexes were studied by elemental analysis, infrared (IR) and proton nuclear magnetic resonance (<sup>1</sup>H NMR) spectroscopy. The structure of the Zn(II)-complexes was determined using X-ray diffraction analysis. In the solid state, azomethines exhibit bright luminescence in the yellow part of the spectrum with high emission efficiency and quantum yields of approximately 50 %. Zinc complexes based on them exhibit noticeable luminescence in the solid state and in solutions of methylene chloride. Compared to azomethines, the luminescence maxima of Zn(II) complexes are hypsochromically shifted, and they exhibit pronounced blue-green luminescence. The OLED devices based on zinc(II) complexes emit strong bluish-green light with a peak maximum at 478–490 nm. The device with the best parameters has a maximum luminance of 2103 cd/m<sup>2</sup>, a current efficiency of 14.0 cd/A, and an overall efficiency of 4.8 %, with a turn-on voltage of 3.6 V.</div></div>","PeriodicalId":19564,"journal":{"name":"Optical Materials","volume":"157 ","pages":"Article 116412"},"PeriodicalIF":3.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654273","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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Optical Materials
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