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Enhanced desulfurization performance of model fuel by Cu–ZnO/TiO2 heterostructure† 利用 Cu-ZnO/TiO2 异质结构提高模型燃料的脱硫性能†。
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-18 DOI: 10.1039/D4RA06833E
Jiaxin Xu, Yongjie Zheng, Jingzhi Tian, Yunpeng Zhao and Heshan Zheng

A facile hydrothermal approach was employed to synthesize a novel Cu–ZnO/TiO2 Z-heterojunction with a high density of defects, which was then utilized for the oxidative desulfurization process, demonstrating excellent photodegradation performance. The results showed that by adjusting components such as Cu, ZnO, and TiO2, the removal efficiency of DBT reached 88.12% within a duration of 240 min. In the 5 repeated experiments, 7.5%Cu–ZnO/TiO2 still exhibited high stability and could be reused. The improved photocatalytic performance of the 7.5%Cu–ZnO/TiO2 composite can be attributed to its high light absorption capability and well-matched energy levels, which are due to the abundant presence of imperfections. The adoption of a Z-heterojunction has enabled efficient separation and transfer of photo-generated electrons and holes (e/h+), thereby reducing the probability of charge carrier recombination.

研究人员采用简便的水热法合成了具有高密度缺陷的新型 Cu-ZnO/TiO2 Z 型异质结,并将其用于氧化脱硫过程,显示出优异的光降解性能。结果表明,通过调整 Cu、ZnO 和 TiO2 等成分,在 240 分钟的持续时间内,DBT 的去除率达到了 88.12%。在 5 次重复实验中,7.5%Cu-ZnO/TiO2 仍然表现出很高的稳定性,可以重复使用。7.5%Cu-ZnO/TiO2 复合材料光催化性能的提高可归因于其较高的光吸收能力和良好的能级匹配,而能级匹配是由于大量不完美的存在。Z 型异质结的采用实现了光生电子和空穴(e-/h+)的有效分离和转移,从而降低了电荷载流子重组的概率。
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引用次数: 0
A timely update on g-C3N4-based photocatalysts towards the remediation of Cr(vi) in aqueous streams 基于 g-C3N4 的光催化剂在修复水流中的 Cr(vi) 方面的最新进展
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-18 DOI: 10.1039/D4RA07350A
Sambhu Prasad Pattnaik, Upali Aparajita Mohanty and Kulamani Parida

Hexavalent chromium (Cr(VI)) is a prominent carcinogen. In environmental engineering, the elimination of hexavalent chromium from aqueous media is a noteworthy field of study. In this regard, nanoparticle science and technology have contributed significantly to the photocatalytic reduction of Cr(VI). In this review, a methodical search was undertaken to discover the most recent advancements in the field of photocatalytic reduction of Cr(VI) utilizing g-C3N4 and composites derived from it. This paper deals with the advancements and applications of g-C3N4 and its composites in the Cr(VI) remediation of water-borne pollutants. Different intriguing systems, suggested by various researcher groups, have been discussed. Different characterization techniques often conducted on photocatalysts based on g-C3N4 have also been highlighted so as to gain an understanding of the Cr(VI) removal process. Lastly, the future scope of the g-C3N4-derived photocatalysts, present challenges, and the viability of employing these photocatalysts in an extensive treatment plant have been discussed.

六价铬(Cr(VI))是一种重要的致癌物质。在环境工程中,消除水介质中的六价铬是一个值得关注的研究领域。在这方面,纳米粒子科学和技术为光催化还原六价铬做出了重大贡献。在这篇综述中,我们进行了有条不紊的搜索,以发现利用 g-C3N4 及其衍生复合材料光催化还原六价铬领域的最新进展。本文论述了 g-C3N4 及其复合材料在修复水体污染物中六价铬方面的进展和应用。本文讨论了不同研究小组提出的各种有趣的系统。此外,还重点介绍了对基于 g-C3N4 的光催化剂经常采用的不同表征技术,以便了解六价铬的去除过程。最后,还讨论了 g-C3N4 衍生光催化剂的未来应用范围、目前面临的挑战以及在大型污水处理厂中使用这些光催化剂的可行性。
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引用次数: 0
Advancements in biohydrogen production - a comprehensive review of technologies, lifecycle analysis, and future scope. 生物氢生产的进展--技术、生命周期分析和未来范围的全面回顾。
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-18 eCollection Date: 2024-11-11 DOI: 10.1039/d4ra06214k
Aarnav Hetan Sanghvi, Amarjith Manjoo, Prachi Rajput, Navya Mahajan, Natarajan Rajamohan, Iyman Abrar

The global shift towards sustainable energy sources, necessitated by climate change concerns, has led to a critical review of biohydrogen production (BHP) processes and their potential as a solution to environmental challenges. This review evaluates the efficiency of various reactors used in BHP, focusing on operational parameters such as substrate type, pH, temperature, hydraulic retention time (HRT), and organic loading rate (OLR). The highest yield reported in batch, continuous, and membrane reactors was in the range of 29-40 L H2/L per day at an OLR of 22-120 g/L per day, HRT of 2-3 h and acidic range of 4-6, with the temperature maintained at 37 °C. The highest yield achieved was 208.3 L H2/L per day when sugar beet molasses was used as a substrate with Clostridium at an OLR of 850 g COD/L per day, pH of 4.4, and at 8 h HRT. The integration of artificial intelligence (AI) tools, such as artificial neural networks and support vector machines has emerged as a novel approach for optimizing reactor performance and predicting outcomes. These AI models help in identifying key operational parameters and their optimal ranges, thus enhancing the efficiency and reliability of BHP processes. The review also draws attention to the importance of life cycle and techno-economic analyses in assessing the environmental impact and economic viability of BHP, addressing potential challenges like high operating costs and energy demands during scale-up. Future research should focus on developing more efficient and cost-effective BHP systems, integrating advanced AI techniques for real-time optimization, and conducting comprehensive LCA and TEA to ensure sustainable and economically viable biohydrogen production. By addressing these areas, BHP can become a key component of the transition to sustainable energy sources, contributing to the reduction of greenhouse gas emissions and the mitigation of environmental impacts associated with fossil fuel use.

由于气候变化的影响,全球都在向可持续能源转变,这促使人们对生物制氢(BHP)工艺及其作为环境挑战解决方案的潜力进行了深入研究。本综述评估了用于生物制氢的各种反应器的效率,重点关注基质类型、pH 值、温度、水力停留时间 (HRT) 和有机物负载率 (OLR) 等操作参数。据报道,在间歇式、连续式和膜反应器中,当 OLR 为 22-120 克/升/天、HRT 为 2-3 小时、酸性范围为 4-6 时,温度保持在 37 °C,最高产率为 29-40 升 H2/升/天。当甜菜糖浆与梭菌一起用作底物时,在 OLR 为每天 850 克 COD/升、pH 值为 4.4 和 HRT 为 8 小时的条件下,最高产量为每天 208.3 升 H2/L。人工智能(AI)工具(如人工神经网络和支持向量机)的集成已成为优化反应器性能和预测结果的一种新方法。这些人工智能模型有助于确定关键操作参数及其最佳范围,从而提高必和必拓工艺的效率和可靠性。本综述还提请注意生命周期和技术经济分析在评估必和必拓工艺的环境影响和经济可行性方面的重要性,以应对在放大过程中的高运营成本和能源需求等潜在挑战。未来的研究应侧重于开发更高效、更具成本效益的生物制氢系统,整合先进的人工智能技术进行实时优化,并开展全面的生命周期评估和技术经济评估,以确保生物制氢生产的可持续性和经济可行性。通过解决这些领域的问题,生物制氢可成为向可持续能源过渡的关键组成部分,为减少温室气体排放和减轻与化石燃料使用相关的环境影响做出贡献。
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引用次数: 0
Aminodiols, aminotetraols and 1,2,3-triazoles based on allo-gibberic acid: stereoselective syntheses and antiproliferative activities† 基于烯丙基小檗酸的氨基二醇、氨基四醇和 1,2,3-三唑:立体选择性合成和抗增殖活性†。
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-18 DOI: 10.1039/D4RA07334G
Zein Alabdeen Khdar, Tam Minh Le, Zsuzsanna Schelz, István Zupkó and Zsolt Szakonyi

A new series of aminodiols, aminotetraols and 1,2,3-triazoles based on allo-gibberic acid were synthesized in a stereoselective manner, starting from commercially available gibberellic acid. allo-Gibberic acid, prepared from gibberellic acid according to a literature method, was applied to SeO2/t-BuOOH-mediated allylic oxidation, yielding the triol, which is a key intermediate. After protecting the 1,4-diol functionality as acetonide, epoxidation was performed using either m-CPBA or t-BuOOH/VO(acac)2 to produce the epoxy alcohol. Then, the oxirane ring was opened with either primary amines to provide aminodiols or sodium azide to afford azido diols. The latter was subjected to the CuAAC reaction to obtain dihydroxy 1,2,3-triazoles. HCl-mediated acetonide deprotection of the prepared derivatives furnished aminotetraols and tetrahydroxy 1,2,3-triazoles. The antiproliferative effects of the prepared compounds were studied by the in vitro MTT method against a panel of human cancer cell lines (HeLa, SiHa, A2780, MCF-7 and MDA-MB-231) and fibroblasts, and the structure–activity relationships for the prepared compounds were explored.

根据文献方法从赤霉素制备的烯丙基赤霉素被应用于 SeO2/t-BuOOH 介导的烯丙基氧化反应,生成了作为关键中间体的三醇。用丙酮保护 1,4 二醇官能团后,使用 m-CPBA 或 t-BuOOH/VO(acac)2 进行环氧化反应,生成环氧醇。然后,用伯胺打开环氧乙烷环,得到氨基二醇;或用叠氮化钠打开环氧乙烷环,得到叠氮二醇。后者经过 CuAAC 反应,得到二羟基 1,2,3-三唑。盐酸介导的丙酮脱保护反应生成了氨基四醇和四羟基 1,2,3-三唑。通过体外 MTT 法研究了所制备化合物对人类癌细胞株(HeLa、SiHa、A2780、MCF-7 和 MDA-MB-231)和成纤维细胞的抗增殖作用,并探讨了所制备化合物的结构-活性关系。
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引用次数: 0
Identifying magnetic phases in chemically ordered and disordered FeAl thin films† 识别化学有序和无序铁铝薄膜中的磁性相†。
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-18 DOI: 10.1039/D4RA06100D
A. Zarzycki, M. S. Anwar, R. Bali, K. Potzger, M. Krupinski and M. Marszalek

Direct magnetic writing of ferromagnetic nanoscale elements provides an alternative pathway for potential application in data storage or spintronic devices. Magnetic patterning due to local chemical disordering of Fe60Al40 thin films results in adjacent nanoscale regions that possess two different phases, viz. a low-magnetization and high-coercive chemically ordered phase (non-irradiated ferromagnetic area, NIFM) and a high-magnetization and low-coercive chemically disordered phase (irradiated ferromagnetic area, IMF). Depending on the volume of NIFM and IFM phases, different interaction mechanisms were revealed. It was shown that the modulated films of the coexisting magnetic phases do not lead to exchange coupling in most cases. Evidence for exchange-spring behaviour, however, was found. Moreover, both magneto-structural phases at low temperatures show spin-glass-like properties. Understanding the influence of chemical ordering on magnetic properties is crucial for the advancement of the functionalities of spintronic devices and for the development of alloys with controllable magnetic properties.

铁磁纳米级元素的直接磁写为数据存储或自旋电子设备的潜在应用提供了另一种途径。由于 Fe60Al40 薄膜的局部化学无序造成的磁性图案化导致相邻纳米级区域具有两种不同的相,即低磁化和高矫顽力化学有序相(非辐照铁磁区,NIFM)和高磁化和低矫顽力化学无序相(辐照铁磁区,IMF)。根据 NIFM 和 IFM 相的体积,发现了不同的相互作用机制。研究表明,共存磁性相的调制膜在大多数情况下不会导致交换耦合。然而,研究发现了交换弹簧行为的证据。此外,这两种磁结构相在低温下都显示出类似自旋玻璃的特性。了解化学有序对磁性能的影响对于提高自旋电子器件的功能以及开发具有可控磁性能的合金至关重要。
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引用次数: 0
Sugar mimics and their probable binding sites: design and synthesis of thiazole linked coumarin-piperazine hybrids as galectin-1 inhibitors† 糖模拟物及其可能的结合位点:作为 galectin-1 抑制剂的噻唑香豆素-哌嗪杂化物的设计与合成†。
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-18 DOI: 10.1039/D4RA06715K
Aaftaab Sethi, Janish Kumar, Divya Vemula, Divya Gadde, Venu Talla, Insaf A. Qureshi and Mallika Alvala

Sugar mimics are valuable tools in medicinal chemistry, offering the potential to overcome the limitations of carbohydrate inhibitors, such as poor pharmacokinetics and non-selectivity. In our continued efforts to develop heterocyclic galectin-1 inhibitors, we report the synthesis and characterization of thiazole-linked coumarin piperazine hybrids (10a–10i) as Gal-1 inhibitors. The compounds were characterized using 1H NMR, 13C NMR and HRMS. Among the synthesized molecules, four compounds demonstrated significant inhibitory activity, with more than 50% inhibition observed at a concentration of 20 μM in a Gal-1 enzyme assay. Fluorescence spectroscopy was further utilized to elucidate the binding constant for the synthesized compounds. 10g exhibited the highest affinity for Gal-1, with a binding constant (Ka) of 9.8 × 104 M−1. To elucidate the mode of binding, we performed extensive computational analyses with 10g, including 1.2 μs all-atom molecular dynamics simulations coupled with a robust machine learning tool. Our findings indicate that 10g binds to the carbohydrate binding site of Gal-1, with the coumarin moiety playing a key role in binding interactions. Additionally, our study underscores the limitations of relying solely on docking scores for conformational selection and highlights the critical importance of performing multiple MD replicas to gain accurate insights.

糖模拟物是药物化学中的重要工具,有可能克服碳水化合物抑制剂的局限性,例如药代动力学差和非选择性。为了继续开发杂环 galectin-1 抑制剂,我们报告了噻唑连接香豆素哌嗪杂化物(10a-10i)作为 Gal-1 抑制剂的合成和表征。我们使用 1H NMR、13C NMR 和 HRMS 对这些化合物进行了表征。在合成的分子中,有四个化合物具有显著的抑制活性,在 Gal-1 酶测定中,浓度为 20 μM 时抑制率超过 50%。荧光光谱法进一步阐明了合成化合物的结合常数。10g 与 Gal-1 的亲和力最高,结合常数(Ka)为 9.8 × 104 M-1。为了阐明结合模式,我们对 10g 进行了广泛的计算分析,包括 1.2 μs 全原子分子动力学模拟,并结合了强大的机器学习工具。我们的研究结果表明,10g 与 Gal-1 的碳水化合物结合位点结合,其中香豆素分子在结合相互作用中起着关键作用。此外,我们的研究还强调了仅仅依靠对接得分进行构象选择的局限性,并突出了进行多次 MD 复制以获得准确见解的重要性。
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引用次数: 0
Novel interfaces for internet of wearable electrochemical sensors 可穿戴电化学传感器互联网的新型接口
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-18 DOI: 10.1039/D4RA07165D
Suniya Shahzad, Faiza Jan Iftikhar, Afzal Shah, Hassan Abdur Rehman and Emmanuel Iwuoha

The integration of wearable devices, the Internet of Things (IoT), and advanced sensing platforms implies a significant paradigm shift in technological innovations and human interactions. The IoT technology allows continuous monitoring in real time. Thus, Internet of Wearables has made remarkable strides, especially in the field of medical monitoring. IoT-enabled wearable systems assist in early disease detection that facilitates personalized interventions and proactive healthcare management, thereby empowering individuals to take charge of their wellbeing. Until now, physical sensors have been successfully integrated into wearable devices for physical activity monitoring. However, obtaining biochemical information poses challenges in the contexts of fabrication compatibility and shorter operation lifetimes. IoT-based electrochemical wearable sensors allow real-time acquisition of data and interpretation of biomolecular information corresponding to biomarkers, viruses, bacteria and metabolites, extending the diagnostic capabilities beyond physical activity tracking. Thus, critical heath parameters such as glucose levels, blood pressure and cardiac rhythm may be monitored by these devices regardless of location and time. This work presents versatile electrochemical sensing devices across different disciplines, including but not limited to sports, safety and wellbeing by using IoT. It also discusses the detection principles for biomarkers and biofluid monitoring, and their integration into devices and advancements in sensing interfaces.

可穿戴设备、物联网(IoT)和先进传感平台的整合意味着技术创新和人类互动模式的重大转变。物联网技术可实现实时连续监测。因此,可穿戴设备互联网取得了长足的进步,尤其是在医疗监测领域。物联网支持的可穿戴系统有助于早期疾病检测,从而促进个性化干预和前瞻性医疗保健管理,增强个人掌控自身健康的能力。迄今为止,物理传感器已成功集成到可穿戴设备中,用于监测身体活动。然而,获取生化信息在制造兼容性和较短的运行寿命方面存在挑战。基于物联网的电化学可穿戴传感器可以实时采集数据,并解读与生物标记物、病毒、细菌和代谢物相对应的生物分子信息,从而将诊断功能扩展到物理活动跟踪之外。因此,葡萄糖水平、血压和心律等关键健康参数可通过这些设备进行监测,而不受地点和时间的限制。本作品介绍了不同学科的多功能电化学传感设备,包括但不限于利用物联网实现的运动、安全和健康。它还讨论了生物标记和生物流体监测的检测原理,以及它们与设备的集成和传感接口的进步。
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引用次数: 0
Selenenylsulfide covalent-directed chemistry for the detection of sulfhydryl groups using a diselenide fluorescent probe† 利用二硒化物荧光探针检测巯基的硒基硫化物共价导向化学方法†。
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-18 DOI: 10.1039/D4RA05923A
Chunqiu Ma, Jichao Xu, Xiaolu Wang, Xuewen Wang, Lei Zhang and Su Jing

We report the development of a diglycosyldiselenide-based fluorescent probe for the rapid detection of sulfhydryl-containing biomolecules. The probe facilitates a chemoselective coupling reaction with sulfhydryl groups in aqueous buffer under ambient conditions, resulting in the formation of homogeneous Se–S conjugates within one hour. Using glutathione, a sulfhydryl-containing biomolecule, as a proof of concept, the probe achieved a detection limit of 0.75 μM based on the 3σ criterion. The method was further extended to the fluorescent labeling of cysteine-containing peptides, proteins, and living bacterial cells, showcasing the utility of Se–S covalent-directed chemistry as an analytical tool. This approach underscores the considerable potential of diglycosyldiselenide-based fluorescent probes for broader applications in biochemical research.

我们报告了一种基于二聚二硒醚的荧光探针的开发情况,该探针可用于快速检测含巯基的生物大分子。这种探针能在环境条件下促进与水缓冲液中的巯基发生化学选择性偶联反应,从而在一小时内形成均匀的硒-硒共轭物。以谷胱甘肽(一种含巯基的生物大分子)作为概念验证,根据 3σ 标准,该探针的检测限达到了 0.75 μM。该方法进一步扩展到对含半胱氨酸的肽、蛋白质和活细菌细胞进行荧光标记,展示了 Se-S 共价导向化学作为分析工具的实用性。这种方法强调了基于二糖苷二硒化物的荧光探针在生化研究中广泛应用的巨大潜力。
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引用次数: 0
Transport properties of B-site codoped CaHfO3 proton conductors with octahedral distortion 具有八面体畸变的 B 位共掺 CaHfO3 质子导体的传输特性
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-18 DOI: 10.1039/D4RA06213B
Wenlong Huang, Mingze Lv, Ying Li, Yushi Ding, Jiayao Lu, Chunsheng Zhuang, Pengfei Yue and Wei Zhang

Perovskite-type solid electrolytes exhibit a diverse range of conductive properties due to the competition and coupling of multiple degrees of freedom. In perovskite structures, B-site and X-site ions form topological octahedral sublattices, which are instrumental in regulating transport properties for various charge carriers. However, research focused on the relationship between octahedral distortion and conductive properties in perovskite-type proton conductors remains limited. In this study, dopants such as Ge, Sn, Pr, and Ce were selected to modify the degree of BO6 octahedral distortion in CaHf0.9Sc0.1O3−δ. The relationships between conductivity, transport number, mobility, and the distortion degree were systematically investigated. The data indicate that both proton and oxygen ion mobilities initially increase with the octahedral distortion angle and then decrease, and CaHf0.8Sn0.1Sc0.1O3−δ with an octahedral distortion angle of 15.6°, exhibited the highest ionic mobilities and conductivities. The BO6 octahedral distortion appears to limit oxide ion conduction while enhancing the proton transport number. However, excessive doping generates additional oxygen vacancies, which adversely affect proton conduction. Under the combined influence of these factors, CaHf0.8Ce0.1Sc0.1O3−δ achieved the highest proton transport number of 0.503 at 800 °C. Overall, this work provides insights into the relationship between octahedral distortion and conductive properties, suggesting that co-doping is a feasible approach for further regulating carrier mobility properties.

由于多种自由度的竞争和耦合,包晶型固体电解质表现出多种多样的导电特性。在包晶结构中,B 位和 X 位离子形成拓扑八面体亚晶格,这对调节各种电荷载流子的传输特性至关重要。然而,针对八面体畸变与包晶型质子导体导电特性之间关系的研究仍然有限。本研究选择了 Ge、Sn、Pr 和 Ce 等掺杂剂来改变 CaHf0.9Sc0.1O3-δ 中 BO6 八面体畸变的程度。系统研究了电导率、传输数、迁移率和畸变度之间的关系。数据表明,质子和氧离子迁移率最初随着八面体畸变角的增大而增大,然后减小,八面体畸变角为 15.6°的 CaHf0.8Sn0.1Sc0.1O3-δ 的离子迁移率和电导率最高。BO6 八面体畸变似乎限制了氧化物离子的传导,同时提高了质子传输数。然而,过度掺杂会产生额外的氧空位,从而对质子传导产生不利影响。在这些因素的综合影响下,CaHf0.8Ce0.1Sc0.1O3-δ 在 800 °C 时达到了最高的质子输运数 0.503。总之,这项研究深入揭示了八面体畸变与导电特性之间的关系,表明共掺杂是进一步调节载流子迁移特性的可行方法。
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引用次数: 0
Evaluation of design and device parameters for lead-free Sr3PBr3/Sr3NCl3 duel-layer perovskite photovoltaic device technology 评估无铅 Sr3PBr3/Sr3NCl3 双层过氧化物光伏器件技术的设计和器件参数
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-18 DOI: 10.1039/D4RA07912D
Md. Shamim Reza, Avijit Ghosh, Nidhal Drissi, Hmoud Al-Dmour, Ripan Kumar Prodhan, Md Majharul Islam, Shirin Begum, Md. Selim Reza and Sabina Sultana

The study looks into how Sr3PBr3 and Sr3NCl3 double perovskite materials can be used as absorbers in perovskite solar cells (PSCs). Computational Sr3PBr3 and Sr3NCl3 simulations were employed to assess the performance of each absorber together with electron transport layers (ETL), with a particular emphasis on optimizing ETL thickness to improve charge transport and synchronize current outputs. The simulations yielded valuable insights into the electronic and optical characteristics of the individual absorbers. Subsequently, a tandem simulation was performed to adjust each layer's thickness, ensuring that both devices' current outputs were aligned for maximum system efficiency. The findings revealed that the tandem configuration of Sr3PBr3 and Sr3NCl3 surpassed the performance of the individual absorber setups, attributed to the optimized ETL thicknesses that enhanced charge transport and facilitated effective current matching. This study makes a significant contribution to the design and optimization of tandem PSCs utilizing Sr3PBr3 and Sr3NCl3 absorbers, paving the way for improved overall device efficiency. We investigated three device configurations to find the optimum structure. FTO/SnS2/Sr3PBr3/Ni, FTO/SnS2/Sr3NCl3/Ni, and FTO/SnS2/Sr3PBr3/Sr3NCl3/Ni are considered as Device-I, II, and III. In Device-I, the execution parameters are power conversion efficiency (PCE) of 24.26%, an open-circuit voltage (VOC) of 1.23 V, a short-circuit current density (JSC) of 24.65 mA cm−2, and a fill factor (FF) of 87.42%. For Device-II, PCE, FF, VOC, and JSC are correspondingly 20.35%, 87.91%, 1.28 V, and 18.07 mA cm−2. The further refined tandem configuration achieved a PCE of 30.32%, with a VOC of 1.27 V, an FF of 90.14%, and a JSC of 26.44 mA cm−2, demonstrating the potential of this methodology in enhancing PSC performance.

该研究探讨了如何将 Sr3PBr3 和 Sr3NCl3 双包晶材料用作包晶太阳能电池 (PSC) 的吸收体。研究采用 Sr3PBr3 和 Sr3NCl3 计算模拟来评估每种吸收剂与电子传输层(ETL)的性能,重点是优化 ETL 厚度,以改善电荷传输和同步电流输出。这些模拟为了解单个吸收器的电子和光学特性提供了宝贵的信息。随后,进行了串联模拟,以调整每个层的厚度,确保两个器件的电流输出保持一致,从而实现最高的系统效率。研究结果表明,Sr3PBr3 和 Sr3NCl3 的串联配置超越了单个吸收器设置的性能,这归功于优化的 ETL 厚度增强了电荷传输并促进了有效的电流匹配。这项研究为利用 Sr3PBr3 和 Sr3NCl3 吸收体设计和优化串联 PSC 做出了重大贡献,为提高器件的整体效率铺平了道路。我们研究了三种器件配置,以找到最佳结构。FTO/SnS2/Sr3PBr3/Ni、FTO/SnS2/Sr3NCl3/Ni 和 FTO/SnS2/Sr3PBr3/Sr3NCl3/Ni分别被视为器件 I、II 和 III。器件 I 的执行参数为:功率转换效率 (PCE) 24.26%、开路电压 (VOC) 1.23 V、短路电流密度 (JSC) 24.65 mA cm-2、填充因子 (FF) 87.42%。器件 II 的 PCE、FF、VOC 和 JSC 分别为 20.35%、87.91%、1.28 V 和 18.07 mA cm-2。经进一步改进的串联配置实现了 30.32% 的 PCE、1.27 V 的 VOC、90.14% 的 FF 和 26.44 mA cm-2 的 JSC,证明了该方法在提高 PSC 性能方面的潜力。
{"title":"Evaluation of design and device parameters for lead-free Sr3PBr3/Sr3NCl3 duel-layer perovskite photovoltaic device technology","authors":"Md. Shamim Reza, Avijit Ghosh, Nidhal Drissi, Hmoud Al-Dmour, Ripan Kumar Prodhan, Md Majharul Islam, Shirin Begum, Md. Selim Reza and Sabina Sultana","doi":"10.1039/D4RA07912D","DOIUrl":"https://doi.org/10.1039/D4RA07912D","url":null,"abstract":"<p >The study looks into how Sr<small><sub>3</sub></small>PBr<small><sub>3</sub></small> and Sr<small><sub>3</sub></small>NCl<small><sub>3</sub></small> double perovskite materials can be used as absorbers in perovskite solar cells (PSCs). Computational Sr<small><sub>3</sub></small>PBr<small><sub>3</sub></small> and Sr<small><sub>3</sub></small>NCl<small><sub>3</sub></small> simulations were employed to assess the performance of each absorber together with electron transport layers (ETL), with a particular emphasis on optimizing ETL thickness to improve charge transport and synchronize current outputs. The simulations yielded valuable insights into the electronic and optical characteristics of the individual absorbers. Subsequently, a tandem simulation was performed to adjust each layer's thickness, ensuring that both devices' current outputs were aligned for maximum system efficiency. The findings revealed that the tandem configuration of Sr<small><sub>3</sub></small>PBr<small><sub>3</sub></small> and Sr<small><sub>3</sub></small>NCl<small><sub>3</sub></small> surpassed the performance of the individual absorber setups, attributed to the optimized ETL thicknesses that enhanced charge transport and facilitated effective current matching. This study makes a significant contribution to the design and optimization of tandem PSCs utilizing Sr<small><sub>3</sub></small>PBr<small><sub>3</sub></small> and Sr<small><sub>3</sub></small>NCl<small><sub>3</sub></small> absorbers, paving the way for improved overall device efficiency. We investigated three device configurations to find the optimum structure. FTO/SnS<small><sub>2</sub></small>/Sr<small><sub>3</sub></small>PBr<small><sub>3</sub></small>/Ni, FTO/SnS<small><sub>2</sub></small>/Sr<small><sub>3</sub></small>NCl<small><sub>3</sub></small>/Ni, and FTO/SnS<small><sub>2</sub></small>/Sr<small><sub>3</sub></small>PBr<small><sub>3</sub></small>/Sr<small><sub>3</sub></small>NCl<small><sub>3</sub></small>/Ni are considered as Device-I, II, and III. In Device-I, the execution parameters are power conversion efficiency (PCE) of 24.26%, an open-circuit voltage (<em>V</em><small><sub>OC</sub></small>) of 1.23 V, a short-circuit current density (<em>J</em><small><sub>SC</sub></small>) of 24.65 mA cm<small><sup>−2</sup></small>, and a fill factor (FF) of 87.42%. For Device-II, PCE, FF, <em>V</em><small><sub>OC</sub></small>, and <em>J</em><small><sub>SC</sub></small> are correspondingly 20.35%, 87.91%, 1.28 V, and 18.07 mA cm<small><sup>−2</sup></small>. The further refined tandem configuration achieved a PCE of 30.32%, with a <em>V</em><small><sub>OC</sub></small> of 1.27 V, an FF of 90.14%, and a <em>J</em><small><sub>SC</sub></small> of 26.44 mA cm<small><sup>−2</sup></small>, demonstrating the potential of this methodology in enhancing PSC performance.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 49","pages":" 36675-36697"},"PeriodicalIF":3.9,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/ra/d4ra07912d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142664401","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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