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Investigation of amylose and tailored amylose matrices for scavenging iodide 直链淀粉和定制直链淀粉基质清除碘的研究
Pub Date : 2023-10-05 DOI: 10.1117/12.2676276
Jinghuai Dou, D. Sato, Juno Son, Qi-hu Liu, J. Lindsey
It has been known for two centuries that starch turns blue upon exposure to iodine as well as iodine and iodide. Starch contains branched-chain polysaccharides (amylopectin) and linear polysaccharides (amylose), the latter a linear polymer of a-D-glucose units joined by a (see manuscript PDF for symbol) linkages. Amylose forms a linear helix with 6 a-D-glucose units per turn (i.e., one “amylose ring”) and one iodide atom bound maximally per turn. Despite extensive work, suitable quantitative data of iodide–amylose binding seemed surprisingly scarce. To fill an apparent lacuna, examination of the intrinsic binding affinity of amylose for iodide (with measurement of “blue values” by absorption spectroscopy) via a factorial design (grid) study showed that >70% occupancy of amylose occurs with [iodide] in the range 0.05 – 0.5 mM and [amylose rings] in the range 0.3 – 1 mM. The required concentrations of both species set limits on possible applications. The incorporation of multiple amylose molecules into matrices was examined by reductive amination of the aldehyde terminus with an amine bearing a cross-linkable group. Subsequent cross-linking afforded molecular architectures albeit in quite low yield. A challenge in this domain concerns purification and characterization of synthetic products. The stability of amylose toward degradation by amylase enzymes was examined in the presence of amylase inhibitors. Taken together, the work establishes the foundation and prospective limits for use of amylose for scavenging iodide.
两个世纪以来,人们都知道淀粉在暴露于碘、碘和碘化物中会变成蓝色。淀粉含有支链多糖(支链淀粉)和直链多糖(直链淀粉),后者是a- d-葡萄糖单元的线性聚合物,通过(见手稿PDF中的符号)键连接。直链淀粉形成一个线性螺旋,每转6个a- d -葡萄糖单位(即一个“直链淀粉环”)和一个碘原子最大限度地结合。尽管大量的工作,碘-直链淀粉结合的合适的定量数据似乎出奇地少。为了填补这一明显的空白,通过因子设计(网格)研究,直链淀粉对碘化物的内在结合亲和力(通过吸收光谱测量“蓝色值”)的研究表明,直链淀粉在0.05 - 0.5 mM范围内占70%以上,[碘化物]在0.3 - 1 mM范围内,[直链淀粉环]在0.3 - 1 mM范围内。两种物质所需的浓度为可能的应用设定了限制。多个直链淀粉分子结合到基质中是通过醛端与具有交联基团的胺的还原性胺化来检测的。随后的交联提供了分子结构,尽管产率很低。该领域的一个挑战涉及合成产品的纯化和表征。在淀粉酶抑制剂的存在下,研究了直链淀粉对淀粉酶降解的稳定性。综上所述,本研究为直链淀粉清除碘化物的应用奠定了基础和前景。
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引用次数: 0
Chemiluminescent detection of nucleic acids induced by peroxidase-like targeted DNA-nanomachines (PxDm) mixed with plasmonic nanoparticles 等离子体纳米粒子混合过氧化物酶样靶向dna纳米机器(PxDm)诱导核酸的化学发光检测
Pub Date : 2023-10-05 DOI: 10.1117/12.2676447
D. A. Gorbenko, P. Filatov, D. Dadadzhanov, K. Kirichek, M. Berezovskaya, T. Vartanyan
One of the most critical issues in the field of molecular diagnostics and medicine is the development of compact and sensitive assay devices for the precise detection of nucleic acids. Although there are several effective methods for detecting unique nucleic acid sequences, the high cost of equipment and reagents, as well as the need for highly trained personnel, necessitate the design of new and more affordable diagnostic assays that are comparable in selectivity and sensitivity to existing methods that can be used in developing countries and/or outside of specialized diagnostic laboratories. Sensing methods based on guanine quadruplexes (G-4)/hemin complexes, that have peroxidase activity are one of the promising directions for the detection of target nucleic acids. Target nucleic acid was analyzed by peroxidase-like DNA-nanomachine (PxDm) equipped with 1-3 long analyte binding arms to tightly bind and unwind single-stranded analytes. In this study, we present a technique for sequence-specific detection of nucleic acid. The technique is based on the measuring of a chemiluminescent (CL) emission induced by luminol oxidation utilizing a closed-type detection device. Moreover, the optical properties and potential use of plasmonic silver nanoparticles (Ag NPs) to enhance the CL intensity of chemiluminophore were investigated. Particular attention was paid to the possibility of synthesizing the silver nanoparticles with different spectral positions of plasmon resonance band, depending on the method and duration of synthesis. The CL intensity of luminol in the presence of the post-centrifuged colloidal Ag NPs obtained by laser ablation has been increased 3 times. The combination of AgNPs-luminol-DNA-nanomachine systems in the presence of a target analyte led to the significant increase of limit of detection and reached clinically relevant quantitative indications.
分子诊断和医学领域最关键的问题之一是开发紧凑和敏感的检测设备,用于精确检测核酸。虽然有几种检测独特核酸序列的有效方法,但由于设备和试剂的高成本以及对训练有素的人员的需求,有必要设计新的和更负担得起的诊断分析方法,这些方法在选择性和灵敏度上与可在发展中国家和/或在专门诊断实验室之外使用的现有方法相当。鸟嘌呤四联体(G-4)/血红蛋白复合物具有过氧化物酶活性,是检测靶核酸的一个有前途的方向。靶核酸通过类似过氧化物酶的dna纳米机(PxDm)进行分析,PxDm具有1-3个长的分析物结合臂,可以紧密结合和解开单链分析物。在这项研究中,我们提出了一种核酸序列特异性检测技术。该技术是基于利用封闭式检测装置测量鲁米诺氧化引起的化学发光(CL)发射。此外,还研究了等离子体银纳米粒子(agnps)的光学性质及其在增强化学发光团光强度方面的潜在应用。特别注意的是,根据合成方法和合成时间的不同,合成具有不同等离子体共振带光谱位置的银纳米粒子的可能性。在激光烧蚀得到的离心后胶体银纳米粒子存在下,鲁米诺的CL强度提高了3倍。在目标分析物存在的情况下,agnps -鲁米诺- dna -纳米机系统的结合使检测限显著提高,达到了临床相关的定量指征。
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引用次数: 0
Effect of reaction temperature on CsPbBr3 perovskite quantum dots with photovoltaic applications 反应温度对光电应用CsPbBr3钙钛矿量子点的影响
Pub Date : 2023-10-01 DOI: 10.1117/12.2676826
H. O. Ramírez-Ferreira, Ma. del Socorro Aguilar, I. Zarazúa, H. Desirena, A. Herrera-Rodríguez, T. López-Luke
Solar energy has been relevant in recent years as a renewable source. On one side, halide perovskites have played an essential role as semiconductors with photovoltaic applications. This work studied the effect of reaction temperature on the synthesis of CsPbBr3 perovskite quantum dots (PQDs) by the hot injection method. In this case, CsPbBr3 PQDs are very stable compared to other halide perovskites. The XRD analysis indicated three crystalline phases were obtained: cubic of CsPbBr3, orthorhombic, and rhombohedral of Cs4PbBr6. At a temperature of 130 °C, the cubic phase predominates at 57%. When the temperature increases to 155 and 180 °C, the cubic phase is obtained to a lesser extent, with 33% and 10%, respectively, and the orthorhombic and rhombohedral phases increase. SEM reveals that particle size increased from 8 to 36 nm due to the reaction temperature. The UV-vis results showed that the absorption spectra had a redshift of the visible spectrum from an absorption band from 487 to 514 and 522 nm. Likewise, the PL spectra demonstrate a peak of 501 to 517 and 515 nm as a function of temperature increase, where the calculated Full Width at Half Maximum (FWHM) indicates the purity of the color emitted. Tauc plots of the CsPbBr3 PQDs showed band gap energies between 1.64 to 2.37 eV, which means these PQDs are interesting in photovoltaics. On the other hand, solar cells were fabricated using CsPbBr3 PQDs, with the following architecture: FTO/c-TiO2/m-TiO2/PQDs/spiro-OMeTAD/Ag. The photovoltaic parameters were determined, obtaining with Jsc (4.10·10-6 mA·cm-2), Voc (0.434 V), FF (30.56%), and PCE (5·10-4 %). In conclusion, the obtained PVs indicated the charge transport within the solar device in ambient conditions.
近年来,太阳能作为一种可再生能源受到广泛关注。一方面,卤化物钙钛矿作为半导体在光伏应用中发挥了至关重要的作用。研究了反应温度对热注入法制备CsPbBr3钙钛矿量子点(PQDs)的影响。在这种情况下,与其他卤化物钙钛矿相比,CsPbBr3 pqd非常稳定。XRD分析表明,CsPbBr3为立方晶,Cs4PbBr6为正方晶,Cs4PbBr6为菱形晶。在130℃时,立方相占主导地位,占57%。当温度升高到155℃和180℃时,立方相的含量减少,分别为33%和10%,而正交相和菱形相的含量增加。SEM显示,随着反应温度的升高,颗粒尺寸从8 nm增大到36 nm。紫外-可见光谱结果表明,吸收光谱在487 ~ 514、522 nm的吸收波段存在可见光谱的红移。同样地,PL光谱显示出501 ~ 517和515 nm的峰作为温度升高的函数,其中计算的半最大值全宽度(FWHM)表示发射颜色的纯度。CsPbBr3 pqd的tac图显示带隙能在1.64 ~ 2.37 eV之间,这意味着这些pqd在光伏领域具有重要意义。另一方面,利用CsPbBr3 PQDs制备太阳能电池,其结构为:FTO/c-TiO2/m-TiO2/PQDs/spiro-OMeTAD/Ag。测定了光伏参数,得到Jsc(4.10·10-6 mA·cm-2)、Voc (0.434 V)、FF(30.56%)和PCE(5.10 - 4%)。综上所述,得到的pv反映了环境条件下太阳能器件内的电荷输运。
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引用次数: 0
Impact of Bi doping on the structural and optical properties of the lead-free double perovskites (Cs2SnCl6:Bi3+) for optoelectronic applications Bi掺杂对光电用无铅双钙钛矿(Cs2SnCl6:Bi3+)结构和光学性能的影响
Pub Date : 2023-10-01 DOI: 10.1117/12.2677960
Ajay Kumar, N. Sharma, R. Saha, Samishta Choudhary, S. Chakrabarti
The lead-free halide-based double perovskites (Cs2SnCl6) have gained much attention due to its promising optoelectronic properties, non-toxic nature, and relatively better stability as compared to lead-based perovskites. In the current work, the cost-effective hydrothermal method is employed to synthesize the Bi-doped double perovskite material. Here, systematic incorporation of Bi3+ in Cs2SnCl6 nanocrystal is highly essential to improve the optoelectronic properties and modulate the luminescence. Here, Bi3+ is used as a dopant for host-Cs2SnCl6 nanocrystal and as-synthesis material preserves its cubic structures up to a certain amount of Sn4+ replacement by Bi3+. Such doped and as-synthesized perovskites are characterized in detail by using photoluminescence (PL), Ultraviolet (UV-Vis) spectroscopy, and X-ray diffraction (XRD). The PL results show that luminescence peaks around 393 nm are shifted towards the higher wavelength (lower energy) after the appropriate doping of Bi in double perovskite. The UV-Vis spectroscopy exhibits the absorption edge of the as-synthesize and Bi-doped perovskites around ~310 nm and a slight shift is observed after Bi incorporation as compared to the as-synthesized one. Also, bandgap of such perovskites lies in the range of 3.28 eV–3.62 eV. The XRD results demonstrate the diffraction peaks of the Cs2SnCl6 double perovskites at 14.55°, 24.27°, and 29.03°, which originated from the planes of (111), (220), (222) respectively. Finally, chromaticity plots (obtained from the PL) confirm the enhancement of blue luminescence due to the Bi-incorporation. Therefore, all the results confirm that highly stable Bi-doped Cs2SnCl6 perovskites can be a suitable candidate for fabricating several wavelength-tuneable optoelectronic devices.
与铅基钙钛矿相比,无铅卤化物基双钙钛矿(Cs2SnCl6)因其具有良好的光电性能、无毒特性和相对更好的稳定性而受到广泛关注。本研究采用经济高效的水热法制备双掺杂钙钛矿材料。因此,在Cs2SnCl6纳米晶体中系统地掺入Bi3+对于改善光电性能和调节发光是非常必要的。在这里,Bi3+被用作宿主- cs2sncl6纳米晶体的掺杂剂,并且作为合成材料保留了其立方结构,直到一定数量的Sn4+被Bi3+取代。通过光致发光(PL)、紫外(UV-Vis)光谱和x射线衍射(XRD)对这些掺杂和合成的钙钛矿进行了详细的表征。结果表明,在双钙钛矿中适当掺杂铋后,在393 nm附近的发光峰向更高波长(较低能量)偏移。紫外可见光谱显示,合成钙钛矿和掺铋钙钛矿的吸收边缘在~310 nm左右,与合成钙钛矿相比,掺铋后钙钛矿的吸收边缘有轻微的位移。钙钛矿的带隙在3.28 eV ~ 3.62 eV之间。XRD结果表明,Cs2SnCl6双钙钛矿的衍射峰分别位于(111)、(220)、(222)面,分别位于14.55°、24.27°和29.03°。最后,色度图(从PL获得)证实了由于bi掺入而增强的蓝色发光。因此,所有的结果都证实了高稳定的双掺杂Cs2SnCl6钙钛矿可以成为制造多种波长可调谐光电器件的合适候选材料。
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引用次数: 0
Extremely high pixel density color conversion micro-LED displays with high efficiency and wide color gamut coverage 极高像素密度的彩色转换微型led显示屏,具有高效率和宽色域覆盖
Pub Date : 2023-10-01 DOI: 10.1117/12.2675870
Jian-Hong Lin, Yen-Chia Cheng, Shan-Yu Chen, Chih-Yuan Tsai, Chen-Hsun Wu, Chi-Shiang Chen, Ching-Fuh Lin
With the vigorous development of display technology, micro light-emitting diode (Micro-LED) display has become the most potential technology in the future. Its characteristics include high resolution, long life, wide color gamut, high contrast, fast response, small pixel size and low power consumption. The technical bottleneck of Micro-LED display is the mass transfer, so we use semiconductor lithography process to replace it for much lower cost and higher production speed. We propose color conversion technology to achieve higher efficiency and light intensity than mass transfer. In this study, we used a waterproof and viscous organic material Polyvinyl Butyral Resin (PVB) as the main material to synthesize rare-earth-free color conversion luminescent materials, which contain 4-(dicyanomethylene)-2-tert-butyl-6- (1,1,7,7-tetramethyljulolidin-4-yl-vinyl)-4H-pyran (DCJTB) for red light and 3-(2-Benzothiazolyl)-7-(diethylamino) coumarin (Coumarin 6) for green light with very high quantum yield (~90%). Through semiconductor process technology, we have realized the fabrication of extremely small size 4μm × 4μm display arrays. The single-color pixel density can reach 5080 pixels per inch (PPI), and the full-color pixel density reaches up to 2540 PPI, with a display color gamut covering approximately 92.3% of the digital cinema initiatives - protocol 3 (DCI-P3) standard. This research achievement offers a promising technique for manufacturing the next generation of Micro-LED displays with extremely high PPI. These advancements in display technology bring tremendous potential for various applications, ranging from consumer electronics products to augmented reality and beyond.
随着显示技术的蓬勃发展,微型发光二极管(micro - led)显示已成为未来最具潜力的技术。其特点是分辨率高、寿命长、色域宽、对比度高、响应快、像素尺寸小、功耗低。微型led显示屏的技术瓶颈是传质问题,因此我们采用半导体光刻工艺来取代它,以获得更低的成本和更高的生产速度。我们提出颜色转换技术,以获得比传质更高的效率和光强。本研究以防水黏性有机材料聚乙烯醇丁醛树脂(PVB)为主要材料,合成了含4-(二氰米乙烯)-2-叔丁基-6-(1,1,7,7-四甲基julolidin-4-基-乙烯基)- 4h -吡喃(DCJTB)红光和3-(2-苯并噻唑基)-7-(二乙基氨基)香豆素(香豆素6)的无稀土色转换发光材料,具有很高的量子产率(~90%)。通过半导体工艺技术,我们实现了4μm × 4μm的极小尺寸显示阵列的制造。单色像素密度可达每英寸5080像素(PPI),全彩像素密度可达每英寸2540像素(PPI),显示色域约覆盖数字电影协议3 (DCI-P3)标准的92.3%。这一研究成果为制造具有极高PPI的下一代微型led显示器提供了一种有前途的技术。这些显示技术的进步为各种应用带来了巨大的潜力,从消费电子产品到增强现实等。
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引用次数: 0
Selection of hole transport layer for Pb-Sn binary perovskite solar cells 铅锡二元钙钛矿太阳能电池空穴传输层的选择
Pub Date : 2023-10-01 DOI: 10.1117/12.2678004
C. Howlader, W. Geerts, Maggie Chen
Hole transport layers (HTLs) have a significant role in the performance of organic and organic-inorganic solar cells. In this experiment, we have investigated HTLs for Pb-Sn binary perovskite solar cells (PSCs) to maximize the power conversion efficiency (PCE). CuI, PTAA, and PEDOT:PSS were chosen as HTLs to fabricate the MAPb0.75Sn0.25(I0.50Br0.50)3 perovskite solar cells. The solar cells were fabricated using an inverted p-i-n structure where we used ITO/HTL/Perovskite/C60/BCP/Al materials stack. For PSCs containing CuI, PTAA and PEDOT:PSS as HTL, we obtained the PCE of 3.81%, 3.11 and 6.5%, respectively, with unchanged other experimental condition. Also, PEDOT:PSS HTL-based solar cells deliver higher short circuit current of 16.37 mA/cm2 compared to CuI and PTAA HTL based binary perovskite solar cells. For these binary PSCs, PEDOT:PSS is the best choice to maximize power conversion efficiency.
空穴传输层(HTLs)对有机和有机-无机太阳能电池的性能有着重要的影响。在本实验中,我们研究了Pb-Sn二元钙钛矿太阳能电池(PSCs)的HTLs,以最大化功率转换效率(PCE)。选择CuI、PTAA和PEDOT:PSS作为HTLs制备MAPb0.75Sn0.25(I0.50Br0.50)3钙钛矿太阳能电池。采用ITO/HTL/钙钛矿/C60/BCP/Al材料堆叠的倒p-i-n结构制备太阳能电池。对于含有CuI、PTAA和PEDOT:PSS作为html的PSCs,在其他实验条件不变的情况下,我们获得的PCE分别为3.81%、3.11%和6.5%。此外,基于PEDOT:PSS HTL的太阳能电池与基于CuI和PTAA HTL的二元钙钛矿太阳能电池相比,具有更高的16.37 mA/cm2的短路电流。对于这些二进制PSCs, PEDOT:PSS是最大限度地提高功率转换效率的最佳选择。
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引用次数: 0
2D modeling of perovskite/Si tandem solar cell 钙钛矿/硅串联太阳能电池的二维建模
Pub Date : 2023-10-01 DOI: 10.1117/12.2680269
Yegao Xiao, M. Lestrade, Zhiqiang Li, Zhanming S. Li
Based on a drift-diffusion simulator, 2D modeling of perovskite/Si tandem solar cell with tunnel junction is presented in this work. Current matching is explored between the two sub-cells. It is demonstrated that the basic tandem cell can achieve conversion efficiency as high as 28.27% with open-circuit voltage and short-circuit current density as 2.04 V and 16.18 mA/cm2 , respectively. As approaches for cell design optimization, the results are also analyzed versus the thickness and the minority carrier recombination lifetime of the perovskite layer. Efforts to incorporate coating, to consider texture effect for the bottom Si cell as well as to look for alternative electron transport layer for the top junction are also performed, presented and discussed. Efficiency as high as 36.40% is further projected.
基于漂移扩散模拟器,建立了具有隧道结的钙钛矿/硅串联太阳能电池的二维模型。探索两个子单元之间的电流匹配。结果表明,当开路电压为2.04 V,短路电流密度为16.18 mA/cm2时,基本串联电池的转换效率高达28.27%。作为电池设计优化的方法,结果也与钙钛矿层的厚度和少数载流子复合寿命进行了分析。本文还介绍和讨论了结合涂层、考虑底部硅电池的织构效应以及寻找顶部结的替代电子传输层的努力。预计效率最高可达36.40%。
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引用次数: 0
Synthesis and characterization of cesium europium chloride bromide lead-free Perovskite nanocrystals 氯化铕-溴化铯无铅钙钛矿纳米晶的合成与表征
Pub Date : 2023-10-01 DOI: 10.1117/12.2678065
E. Reyes, H. E. Sánchez-Godoy, Diego Esparza, Haggeo Desinera, J. Espino-Valencia, A. Herrera-Rodríguez, T. López-Luke
Due to the high toxicity of lead, research on new lead-free perovskite semiconductor materials with suitable optical and electronic properties has been of great interest. For this reason, rare earth halide perovskites are a promising class of materials for this purpose. Here, cesium europium bromide chloride (CsEu(ClxBr1−x)3 ) perovskite nanocrystals (NCs) with Eu2+ in the B site were successfully synthesized by a hot colloidal injection method. Different proportions of the molar ratio Cs:Eu were proposed in order to enhance the optical properties to promote a deep blue emission. High resolution TEM (HRTEM) revealed that the resulting nanoparticles were spherical shaped with an average diameter of ~ 10 nm. The electronic absorption spectra show bands peaked around 380 nm. The photoluminescence (PL) spectra of NCs excited at 393 nm exhibit bands peaked at 453 nm, 590 nm, 615 nm, and 697 nm. These PL peaks coincide with the emission of Eu3+ and Eu2+, covering the entire emission spectrum. PL spectra shows that Eu2+ induces a slight broadening in the full width at half maximum (FWHM) when higher concentration ratio is used. Moreover, the PL results shows a change in the intensity of the 615 nm peak which implies that with further introduction of Eu2+ into the lattice, changes in radiative and non-radiative recombination are obtained. This work shows that the Europium based Lead-free perovskite nanocrystals are a promising candidate for optoelectronic devices.
由于铅的高毒性,研究具有合适光学和电子性能的新型无铅钙钛矿半导体材料一直是人们关注的热点。因此,稀土卤化物钙钛矿是一种很有前途的材料。本文采用热胶体注射法制备了B位为Eu2+的钙钛矿纳米晶(CsEu(ClxBr1−x)3)。提出了不同比例的Cs:Eu的摩尔比,以提高光学性能,促进深蓝色发射。高分辨率透射电镜(HRTEM)显示,所得纳米颗粒呈球形,平均直径约为10 nm。电子吸收光谱在380 nm左右达到峰值。NCs在393 nm激发下的光致发光光谱在453nm、590nm、615nm和697nm处出现峰值。这些PL峰与Eu3+和Eu2+的发射峰重合,覆盖了整个发射光谱。PL谱图表明,在较高的浓度比下,Eu2+在半最大值处的全宽度(FWHM)略有展宽。此外,PL结果显示615 nm峰的强度发生了变化,这表明随着Eu2+进一步引入晶格,得到了辐射和非辐射复合的变化。这项工作表明,铕基无铅钙钛矿纳米晶体是光电子器件的一个有前途的候选材料。
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引用次数: 0
Secondary ion mass spectrometry study of organic and inorganic interfaces in methylammonium lead triiodide solar cells 三碘化甲基铵铅太阳能电池中有机和无机界面的二次离子质谱研究
Pub Date : 2023-10-01 DOI: 10.1117/12.2676764
Beatriz Montaño, José Juan Díaz, Y. Kudriavtsev, I. Cosme, S. Mansurova
The study of unstable interfaces in perovskite semiconductors requires crucial information on interfacial composition, chemical gradients, and impurity distribution. A versatile technique called TOF-SIMS can provide this information effectively. Solar cells employing methylammonium lead triiodide as the photoactive layer were fabricated, utilizing PEDOT:PSS or NiOx thin film as the hole transporting layer, and PCBM plus ZnO as the electron transporting layer. These inorganic and organic layers were deposited through magnetron sputtering and solution processing, respectively. To comprehensively examine each interface within the device structure, a detailed TOF-SIMS study was conducted.
钙钛矿半导体中不稳定界面的研究需要关于界面组成、化学梯度和杂质分布的关键信息。一种称为TOF-SIMS的通用技术可以有效地提供这些信息。制备了以三碘化铅甲基铵为光活性层,以PEDOT:PSS或NiOx薄膜为空穴传输层,PCBM + ZnO为电子传输层的太阳能电池。这些无机层和有机层分别通过磁控溅射和溶液处理沉积。为了全面检查器件结构中的每个接口,进行了详细的TOF-SIMS研究。
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引用次数: 0
Hole transport materials for QLEDs: a combined approach of machine learning and atomistic simulation qled的空穴传输材料:机器学习和原子模拟的结合方法
Pub Date : 2023-10-01 DOI: 10.1117/12.2675778
H. Abroshan, Shaun H. Kwak, Anand Chandrasekaran, A. Chew, Alexandr Fonari, M. Halls
QLEDs have emerged as an alternative for optoelectronic applications. However, for widespread application of QLEDs, the device efficiency is required to be improved. There is a significant energy level mismatch between the valence band of commonly used quantum dots (QDs) and the HOMO level of traditional hole transport materials (HTMs). Given the small energy level mismatch between the conduction bands of the QDs and commercial electron transport materials, charge carriers in the light-emitting layer are imbalanced. Such a charge imbalance decreases the efficiency of QLED devices, and thus it is of great importance to design novel HTL materials with small energy mismatch with the QDs. Given the numerous potential molecules in the organic space, employing expensive and time-consuming approaches based on chemical intuition and trial-and-error experimentation is practically ineffective. Thus, realizing next-generation QLEDs technologies requires a paradigm change in materials design and development. Here, we combine active learning (AL) and high-throughput quantum mechanical calculations as a novel strategy to efficiently navigate the search space in a large materials library. The AL enables a systematic material screening by accounting multiple optoelectronic properties while minimizing the number of calculations. We further evaluated the top candidates using atomistic simulations and machine learning to investigate charge mobility and thermal stability in their amorphous films. This work offers guidelines for efficient computational screening of materials for QLEDs, reducing laborious, time-consuming, and expensive computer simulations, materials synthesis, and device fabrication.
qled已经成为光电应用的一种替代方案。然而,为了qled的广泛应用,需要提高器件的效率。常用量子点(QDs)的价带与传统空穴输运材料(HTMs)的HOMO能级之间存在明显的能级失配。由于量子点的导带与商业电子输运材料之间的能级不匹配较小,因此发光层中的载流子是不平衡的。这种电荷不平衡降低了QLED器件的效率,因此设计与量子点能量不匹配小的新型HTL材料具有重要意义。考虑到有机空间中有大量潜在的分子,采用基于化学直觉和试错实验的昂贵且耗时的方法实际上是无效的。因此,实现下一代qled技术需要在材料设计和开发方面进行范式改变。在这里,我们将主动学习(AL)和高通量量子力学计算相结合,作为一种新的策略来有效地导航大型材料库中的搜索空间。人工智能通过计算多个光电特性来实现系统的材料筛选,同时最大限度地减少计算次数。我们使用原子模拟和机器学习进一步评估了这些候选材料,以研究它们的非晶膜中的电荷迁移率和热稳定性。这项工作为qled材料的有效计算筛选提供了指导,减少了费力、耗时和昂贵的计算机模拟、材料合成和器件制造。
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引用次数: 0
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Organic Photonics + Electronics
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