Pub Date : 2025-11-26DOI: 10.1016/j.synthmet.2025.118049
Nada Alfryyan , Mudassir Hussain Tahir , Muhammad Saqib , Muqadas Yaqoob , Khadijah Mohammedsaleh Katubi , M.S. Al-Buriahi
In this study, we apply machine learning techniques to predict TADF-likeness in a large set of polycyclic aromatic compounds derived from the COMPAS database. The machine learning models was trained using a dataset of 366 compounds with known TADF-likeness scores and over 200 molecular descriptors. Feature selection and model comparison identified Gradient Boosting Regressor as the most accurate predictor (R² = 0.78). This model was used to screen over 34,000 new compounds, yielding a shortlist of 50 candidates with high predicted TADF-likeness and favorable synthetic accessibility. The results highlight the potential of polycyclic aromatic hydrocarbons (PAH)-based molecules as promising, metal-free TADF emitters. This study demonstrates how data-driven screening can accelerate the discovery of optoelectronic materials while reducing experimental workload.
{"title":"Machine learning-guided screening of polycyclic aromatic compounds for thermally activated delayed fluorescence applications","authors":"Nada Alfryyan , Mudassir Hussain Tahir , Muhammad Saqib , Muqadas Yaqoob , Khadijah Mohammedsaleh Katubi , M.S. Al-Buriahi","doi":"10.1016/j.synthmet.2025.118049","DOIUrl":"10.1016/j.synthmet.2025.118049","url":null,"abstract":"<div><div>In this study, we apply machine learning techniques to predict TADF-likeness in a large set of polycyclic aromatic compounds derived from the COMPAS database. The machine learning models was trained using a dataset of 366 compounds with known TADF-likeness scores and over 200 molecular descriptors. Feature selection and model comparison identified Gradient Boosting Regressor as the most accurate predictor (R² = 0.78). This model was used to screen over 34,000 new compounds, yielding a shortlist of 50 candidates with high predicted TADF-likeness and favorable synthetic accessibility. The results highlight the potential of polycyclic aromatic hydrocarbons (PAH)-based molecules as promising, metal-free TADF emitters. This study demonstrates how data-driven screening can accelerate the discovery of optoelectronic materials while reducing experimental workload.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"317 ","pages":"Article 118049"},"PeriodicalIF":4.6,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621776","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}
Pub Date : 2025-11-26DOI: 10.1016/j.synthmet.2025.118046
Arindam Das , Udayan Basak , Indrani Chakraborti , Purnadas Ghosh , Partha Bairi , Biplab Biswas , Dhruba P. Chatterjee , Arun K. Nandi
Three-dimensional highly conductive polyaniline nanotube (PNT)-intercalated pyrolyzed graphene oxide (p-GO) has been developed as highly electrochemically stable electrode material. The growth of the PNTs in between the layers of p–GO sheets have been engineered by the trianiline–graphene oxide quantum dot (GOQD). Chemical oxidative polymerization of aniline has been carried out, wherein the polymerization is initiated ('seeded') by trianiline owing to its significantly lower redox potential compared to aniline, following an autocatalytic mechanism. Consequently, a well-directed growth of polyaniline (PANI) chains exhibiting nanotubular morphology—atypical for aniline polymerization under weakly acidic medium—has been achieved within the interlayers of p-GO sheets. High electronic/ionic mobility by virtue of the conducting graphene sheets as well as 3D porous morphology results remarkably high–rate capability of the composite electrode. The composite has shown a remarkably high specific capacitance of ∼660 F/g (at 1 A/g) and cyclic stability of ∼93.5 % after 10,000 charge/discharge cycles in a symmetrical two electrode set up.
三维高导电性聚苯胺纳米管（PNT）插层热解氧化石墨烯（p-GO）是一种电化学稳定的电极材料。三苯胺-氧化石墨烯量子点（GOQD）可以在p -氧化石墨烯层之间生长pnt。苯胺的化学氧化聚合已经进行，其中聚合是由三苯胺发起的（“种子”），因为它的氧化还原电位比苯胺低得多，遵循自催化机制。因此，聚苯胺（PANI）链的定向生长在p-GO薄片的中间层中，呈现出纳米管状的形态，这是弱酸性介质下苯胺聚合的非典型形态。由于导电石墨烯片的高电子/离子迁移率以及三维多孔形貌，使得复合电极具有显著的高倍率性能。该复合材料在对称双电极设置的10,000次充放电循环后，显示出非常高的比电容为~ 660 F/g（1 a /g）和循环稳定性为~ 93.5 %。
{"title":"Oligoaniline–graphene oxide quantum dot driven polyaniline nano tubes intercalated graphene sheet with improved electrochemical properties","authors":"Arindam Das , Udayan Basak , Indrani Chakraborti , Purnadas Ghosh , Partha Bairi , Biplab Biswas , Dhruba P. Chatterjee , Arun K. Nandi","doi":"10.1016/j.synthmet.2025.118046","DOIUrl":"10.1016/j.synthmet.2025.118046","url":null,"abstract":"<div><div>Three-dimensional highly conductive polyaniline nanotube (PNT)-intercalated pyrolyzed graphene oxide (p-GO) has been developed as highly electrochemically stable electrode material. The growth of the PNTs in between the layers of p–GO sheets have been engineered by the trianiline–graphene oxide quantum dot (GOQD). Chemical oxidative polymerization of aniline has been carried out, wherein the polymerization is initiated ('seeded') by trianiline owing to its significantly lower redox potential compared to aniline, following an <em>autocatalytic mechanism</em>. Consequently, a well-directed growth of polyaniline (PANI) chains exhibiting nanotubular morphology—atypical for aniline polymerization under weakly acidic medium—has been achieved within the interlayers of p-GO sheets. High electronic/ionic mobility by virtue of the conducting graphene sheets as well as 3D porous morphology results remarkably high–rate capability of the composite electrode. The composite has shown a remarkably high specific capacitance of ∼660 F/g (at 1 A/g) and cyclic stability of ∼93.5 % after 10,000 charge/discharge cycles in a symmetrical two electrode set up.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"317 ","pages":"Article 118046"},"PeriodicalIF":4.6,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621779","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}
Pub Date : 2025-11-26DOI: 10.1016/j.synthmet.2025.118050
Niqian Du , Shanshan Du , Xueyuan Li , Yaru Du , Chi Feng , Xiaobo Zhang , Kaikai Liu , Zhiyong Liu
In inverted perovskite solar cells (PSCs), the interface between the hole-transport layer (HTL) and the perovskite film is vital for performance and stability. However, traditional self-assembled monolayers (SAMs), like [4-(3,6-dimethyl-9H-carbazol-9-yl)butyl]phosphonic acid (Me-4PACz), create a hole-selective contact on nickel oxide (NiOx) but suffer from pinholes and disorder, leading to high interfacial defects and deep-level traps. These issues hinder carrier extraction and increase non-radiative losses. Herein, we establish a co-self-assembled monolayer (Co-SAM) using β-Alanine as a bifunctional “molecular patch”. The carboxylate (-COOH) group of β-Alanine strongly binds to NiOx, filling voids within the Me-4PACz film and creating a dense, uniform HTL. Simultaneously, the amino (-NH2) group of β-Alanine chelates with uncoordinated Pb2+ in the perovskite film, passivating defects and suppressing recombination. This dual-action mechanism boosts hole extraction efficiency, thereby enabling the Co-SAM PSCs to achieve a remarkable power conversion efficiency (PCE) of 25.22 %. Moreover, unencapsulated cells retain 93.4 % of their initial efficiency after 1548 h of continuous aging at 25 °C and 30–40 % relative humidity.
{"title":"High-quality Co-SAM promoted through β-alanine as the molecular patch enabling efficiently inverted perovskite solar cells","authors":"Niqian Du , Shanshan Du , Xueyuan Li , Yaru Du , Chi Feng , Xiaobo Zhang , Kaikai Liu , Zhiyong Liu","doi":"10.1016/j.synthmet.2025.118050","DOIUrl":"10.1016/j.synthmet.2025.118050","url":null,"abstract":"<div><div>In inverted perovskite solar cells (PSCs), the interface between the hole-transport layer (HTL) and the perovskite film is vital for performance and stability. However, traditional self-assembled monolayers (SAMs), like [4-(3,6-dimethyl-9H-carbazol-9-yl)butyl]phosphonic acid (Me-4PACz), create a hole-selective contact on nickel oxide (NiOx) but suffer from pinholes and disorder, leading to high interfacial defects and deep-level traps. These issues hinder carrier extraction and increase non-radiative losses. Herein, we establish a co-self-assembled monolayer (Co-SAM) using β-Alanine as a bifunctional “molecular patch”. The carboxylate (-COOH) group of β-Alanine strongly binds to NiOx, filling voids within the Me-4PACz film and creating a dense, uniform HTL. Simultaneously, the amino (-NH<sub>2</sub>) group of β-Alanine chelates with uncoordinated Pb<sup>2+</sup> in the perovskite film, passivating defects and suppressing recombination. This dual-action mechanism boosts hole extraction efficiency, thereby enabling the Co-SAM PSCs to achieve a remarkable power conversion efficiency (PCE) of 25.22 %. Moreover, unencapsulated cells retain 93.4 % of their initial efficiency after 1548 h of continuous aging at 25 °C and 30–40 % relative humidity.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"317 ","pages":"Article 118050"},"PeriodicalIF":4.6,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621774","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}
Pub Date : 2025-11-25DOI: 10.1016/j.synthmet.2025.118045
Norah Salem Alsaiari , Aamir Rasool , Robina Manzoor , Talal M. Althagafi , M.S. Al-Buriahi
Designing compounds for fluorescent applications is a topic of great interest. In this work, a novel technique is demonstrated to design fluorescent compounds. Molecular descriptors are calculated for machine learning analysis. With the aid of statistical approaches, the best molecular descriptors (features) are chosen. Considering these best descriptors, various machine learning (ML) models are trained. Among them, HistGradientBoosting (HGB) regressor was the best model. Absorption wavelength, emission wavelength and photoluminescence quantum yield (PLQY) are predicted. 10,000 new compounds are generated using Breaking Retro-synthetically Interesting Chemical Substructures (BRICS) method. Thirty compounds are selected on the basis of predicted absorption wavelength, emission wavelength and PLQY values. It is also anticipated that the designed chemicals will be synthetically accessible. The purpose of chemical similarity analysis is to learn more about how compounds behave. Techniques like heatmaps and clustering are used for this. This study will pave the way for experimental chemists synthesize efficient fluorescent compounds.
{"title":"Feature-driven machine learning approach for predicting photophysical properties of fluorescent compounds: A cheminformatics pipeline","authors":"Norah Salem Alsaiari , Aamir Rasool , Robina Manzoor , Talal M. Althagafi , M.S. Al-Buriahi","doi":"10.1016/j.synthmet.2025.118045","DOIUrl":"10.1016/j.synthmet.2025.118045","url":null,"abstract":"<div><div>Designing compounds for fluorescent applications is a topic of great interest. In this work, a novel technique is demonstrated to design fluorescent compounds. Molecular descriptors are calculated for machine learning analysis. With the aid of statistical approaches, the best molecular descriptors (features) are chosen. Considering these best descriptors, various machine learning (ML) models are trained. Among them, HistGradientBoosting (HGB) regressor was the best model. Absorption wavelength, emission wavelength and photoluminescence quantum yield (PLQY) are predicted. 10,000 new compounds are generated using Breaking Retro-synthetically Interesting Chemical Substructures (BRICS) method. Thirty compounds are selected on the basis of predicted absorption wavelength, emission wavelength and PLQY values. It is also anticipated that the designed chemicals will be synthetically accessible. The purpose of chemical similarity analysis is to learn more about how compounds behave. Techniques like heatmaps and clustering are used for this. This study will pave the way for experimental chemists synthesize efficient fluorescent compounds.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"317 ","pages":"Article 118045"},"PeriodicalIF":4.6,"publicationDate":"2025-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621770","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}
Pub Date : 2025-11-23DOI: 10.1016/j.synthmet.2025.118035
Jing Liu , Xiaofang Liu , Cheng Liu , Deping Wang , Fengxing Jiang , Jingkun Xu , Qinglin Jiang
Precise modulation of carrier transport is central to optimizing semiconductor performance and functionality. Among various approaches, ionic gating offers a powerful and reversible route to control carrier transport by dynamically adjusting carrier concentration, thereby enabling systematic investigation of doping-level-dependent changes in charge-transport characteristics. In this work, we examine the shift of the Fermi level, the modulation of the electronic band structure, and the alteration of microstructural features induced by ionic gating across diverse semiconductor systems, as well as the manifestation of these modifications in their thermoelectric responses. Special emphasis is placed on the interplay between ionic gating and Seebeck behavior, providing insights into the microscopic mechanisms of transport evolution. We also outline key challenges in experimental methodology, especially regarding in situ thermoelectric measurements, and propose future directions for utilizing ionic gating in the rational design of high-performance, tunable electronic and thermoelectric devices.
{"title":"Ionic gating control of carrier transport and thermoelectric properties in semiconductors","authors":"Jing Liu , Xiaofang Liu , Cheng Liu , Deping Wang , Fengxing Jiang , Jingkun Xu , Qinglin Jiang","doi":"10.1016/j.synthmet.2025.118035","DOIUrl":"10.1016/j.synthmet.2025.118035","url":null,"abstract":"<div><div>Precise modulation of carrier transport is central to optimizing semiconductor performance and functionality. Among various approaches, ionic gating offers a powerful and reversible route to control carrier transport by dynamically adjusting carrier concentration, thereby enabling systematic investigation of doping-level-dependent changes in charge-transport characteristics. In this work, we examine the shift of the Fermi level, the modulation of the electronic band structure, and the alteration of microstructural features induced by ionic gating across diverse semiconductor systems, as well as the manifestation of these modifications in their thermoelectric responses. Special emphasis is placed on the interplay between ionic gating and Seebeck behavior, providing insights into the microscopic mechanisms of transport evolution. We also outline key challenges in experimental methodology, especially regarding in situ thermoelectric measurements, and propose future directions for utilizing ionic gating in the rational design of high-performance, tunable electronic and thermoelectric devices.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"317 ","pages":"Article 118035"},"PeriodicalIF":4.6,"publicationDate":"2025-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621777","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}
Pub Date : 2025-11-22DOI: 10.1016/j.synthmet.2025.118033
Bo Zhang , Mengyao Kong , Xiaoxiao Wang , Congwu Ge , Kaiwen Lin , Xinyu Wang , Fuhua Sun , Xike Gao , Qing Zhang
Two acceptor-donor-acceptor (A-D-A) type of hydrogen bonded thiophene azomethine building blocks, TTAZ and BTAZ, were synthesized. Both compounds incorporated the electron-withdrawing unit 3-cyanothiophene, with the electron-rich moieties consisting of carbamate functionalized thieno[3,2-b]thiophene for TTAZ and carbamate functionalized 2,2'-bithiophene for BTAZ, respectively. The corresponding polymer PTTAZ and PBTAZ were synthesized via Stille cross-coupling reaction. Although the absorption spectra of the two polyazomehines exhibited distinct aggregation behaviors, both showed broad full width at half maximum (FWHM) and similar electrochemical energy levels. Organic field-effect transistors (OFETs) fabricated using PTTAZ and PBTAZ as electroactive layers demonstrated p-type charge transport characteristic, with maximum hole mobility of 4.32 × 10−3 for PTTAZ and 3.64 × 10−3 cm2 V−1 s−1 for PBTAZ. The microstructures of the polymer thin films were further analyzed using atomic force microscope (AFM) and two-dimensional grazing incidence wide-angle X-ray scattering (2D-GIWAXS).
{"title":"Synthesis, characterization, and semiconducting properties of π-conjugated polymers containing hydrogen-bonded thiophene azomethines moieties","authors":"Bo Zhang , Mengyao Kong , Xiaoxiao Wang , Congwu Ge , Kaiwen Lin , Xinyu Wang , Fuhua Sun , Xike Gao , Qing Zhang","doi":"10.1016/j.synthmet.2025.118033","DOIUrl":"10.1016/j.synthmet.2025.118033","url":null,"abstract":"<div><div>Two acceptor-donor-acceptor (A-D-A) type of hydrogen bonded thiophene azomethine building blocks, <strong>TTAZ</strong> and <strong>BTAZ</strong>, were synthesized. Both compounds incorporated the electron-withdrawing unit 3-cyanothiophene, with the electron-rich moieties consisting of carbamate functionalized thieno[3,2-<em>b</em>]thiophene for <strong>TTAZ</strong> and carbamate functionalized 2,2<em>'</em>-bithiophene for <strong>BTAZ</strong>, respectively. The corresponding polymer <strong>PTTAZ</strong> and <strong>PBTAZ</strong> were synthesized via Stille cross-coupling reaction. Although the absorption spectra of the two polyazomehines exhibited distinct aggregation behaviors, both showed broad full width at half maximum (FWHM) and similar electrochemical energy levels. Organic field-effect transistors (OFETs) fabricated using <strong>PTTAZ</strong> and <strong>PBTAZ</strong> as electroactive layers demonstrated p-type charge transport characteristic, with maximum hole mobility of 4.32 × 10<sup>−3</sup> for <strong>PTTAZ</strong> and 3.64 × 10<sup>−3</sup> cm<sup>2</sup> V<sup>−1</sup> s<sup>−1</sup> for <strong>PBTAZ</strong>. The microstructures of the polymer thin films were further analyzed using atomic force microscope (AFM) and two-dimensional grazing incidence wide-angle X-ray scattering (2D-GIWAXS).</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"317 ","pages":"Article 118033"},"PeriodicalIF":4.6,"publicationDate":"2025-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621780","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}
Pub Date : 2025-11-21DOI: 10.1016/j.synthmet.2025.118031
Shihao Yu , Lanhang Zhang , Nan Zhang , Lizhong Wang , Kainan Dou
Inverted perovskite solar cells (PSCs) have garnered significant attention due to advantages such as relatively low preparation temperatures and simpler fabrication processes. Carbazole-based self-assembled monolayers (SAMs) as hole transport layers (HTL) suffer from poor wettability with perovskite precursor solutions and severe interfacial non-radiative recombination, which limits the application of SAM materials in inverted PSCs. To address these issues, this paper designed a MeO-2PACz/CuSCN composite hole transport layer. By characterizing the physicochemical properties of the perovskite layer and the composite hole transport layer, as well as the crystallization behavior of the perovskite material, we analyzed the influence of the composite hole transport layer on the energy level alignment at the interface and the charge transport process within the device. Results show that CuSCN and MeO-2PACz exhibit a significant synergistic effect, alleviating the poor wettability of carbazole-based SAMs and effectively passivating defect states at the interface between the composite HTL and the perovskite layer. Inverted PSCs based on the MeO-2PACz/CuSCN composite HTL achieved a power conversion efficiency (PCE) of 22.16 %, significantly superior to the unmodified standard devices (18.07 %). This strategy provides an effective solution to the problem of non-radiative recombination at SAM layer interfaces and offers a reference for the future design of interfacial engineering for higher-performance, longer-lifetime, and lower-cost inverted perovskite solar cells and other optoelectronic devices
{"title":"Inverted perovskite solar cells based on a MeO-2PACz/CuSCN composite hole transport layer","authors":"Shihao Yu , Lanhang Zhang , Nan Zhang , Lizhong Wang , Kainan Dou","doi":"10.1016/j.synthmet.2025.118031","DOIUrl":"10.1016/j.synthmet.2025.118031","url":null,"abstract":"<div><div>Inverted perovskite solar cells (PSCs) have garnered significant attention due to advantages such as relatively low preparation temperatures and simpler fabrication processes. Carbazole-based self-assembled monolayers (SAMs) as hole transport layers (HTL) suffer from poor wettability with perovskite precursor solutions and severe interfacial non-radiative recombination, which limits the application of SAM materials in inverted PSCs. To address these issues, this paper designed a MeO-2PACz/CuSCN composite hole transport layer. By characterizing the physicochemical properties of the perovskite layer and the composite hole transport layer, as well as the crystallization behavior of the perovskite material, we analyzed the influence of the composite hole transport layer on the energy level alignment at the interface and the charge transport process within the device. Results show that CuSCN and MeO-2PACz exhibit a significant synergistic effect, alleviating the poor wettability of carbazole-based SAMs and effectively passivating defect states at the interface between the composite HTL and the perovskite layer. Inverted PSCs based on the MeO-2PACz/CuSCN composite HTL achieved a power conversion efficiency (PCE) of 22.16 %, significantly superior to the unmodified standard devices (18.07 %). This strategy provides an effective solution to the problem of non-radiative recombination at SAM layer interfaces and offers a reference for the future design of interfacial engineering for higher-performance, longer-lifetime, and lower-cost inverted perovskite solar cells and other optoelectronic devices</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"317 ","pages":"Article 118031"},"PeriodicalIF":4.6,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621771","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}
Quasi-two-dimensional (Q-2D) perovskites are promising for light-emitting diodes (PeLEDs) but face performance limitations from defect states in solution-processed films and inherent phase impurities. Particularly, the low-n (n = 1) phase acts as a dominant non-radiative recombination pathway. To address this, we introduced sulfanilic acid (SA) as an additive into the Q-2D perovskite precursor, which is a bifunctional ligand featuring both sulfonic acid (-SO₃H) and amino (-NH₂) groups. The -SO₃H and -NH₂ moieties of SA selectively passivate uncoordinated Pb²⁺ and Br⁻ ions, respectively, effectively reducing defect state density and suppressing non-radiative recombination. Concurrently, the -SO₃H group interacts with the -NH₂ group of the PEA⁺, which suppresses the formation of the n = 1 phase and increases the proportion of the n = 2 phase, thereby promoting radiative recombination. Ultimately, a sky-blue (484 nm) PeLED with a maximum external quantum efficiency (EQE) of 8.09 % was achieved.
{"title":"Bifunctional sulfanilic acid doping enhances the efficiency of sky-blue perovskite light-emitting diodes","authors":"Junhao Xiong , Qiaoli Niu , Wenyi Zhao , Tianyu Wang , Yuqing Chen , Wenjin Zeng , James Ramontja , Ruidong Xia","doi":"10.1016/j.synthmet.2025.118032","DOIUrl":"10.1016/j.synthmet.2025.118032","url":null,"abstract":"<div><div>Quasi-two-dimensional (Q-2D) perovskites are promising for light-emitting diodes (PeLEDs) but face performance limitations from defect states in solution-processed films and inherent phase impurities. Particularly, the low-n (n = 1) phase acts as a dominant non-radiative recombination pathway. To address this, we introduced sulfanilic acid (SA) as an additive into the Q-2D perovskite precursor, which is a bifunctional ligand featuring both sulfonic acid (-SO₃H) and amino (-NH₂) groups. The -SO₃H and -NH₂ moieties of SA selectively passivate uncoordinated Pb²⁺ and Br⁻ ions, respectively, effectively reducing defect state density and suppressing non-radiative recombination. Concurrently, the -SO₃H group interacts with the -NH₂ group of the PEA⁺, which suppresses the formation of the n = 1 phase and increases the proportion of the n = 2 phase, thereby promoting radiative recombination. Ultimately, a sky-blue (484 nm) PeLED with a maximum external quantum efficiency (EQE) of 8.09 % was achieved.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"317 ","pages":"Article 118032"},"PeriodicalIF":4.6,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145578163","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}
Pub Date : 2025-11-21DOI: 10.1016/j.synthmet.2025.118030
J. Alberto Arroyo-Valdez , José-Luis Maldonado , Julio C. Carrillo-Sendejas , Andrés Plaza-Martínez , Anderson Alvarez-Quesada , Julio Israel Gallardo-Nieto , Margarita Romero-Ávila , Norberto Farfán , Héctor García-Ortega
In this work, organic solar cells (OSCs) based on PM6:Y7 active layer doped with a new boron-dipyrromethene (B1) at different concentrations are reported. OSCs were fabricated and tested under regular atmospheric conditions, employing the conventional structure: glass/ITO/PEDOT:PSS/PM6:Y7:B1/PFN/FM where Field’s metal (FM), a eutectic alloy of Bi, In, and Sn served as an alternative top electrode, deposited via drop coating at 85 ºC, eliminating the requirement of a high-vacuum chamber. The PM6:Y7 (1:1.2 wt%) blend was prepared at a concentration of 20 mg/mL in anhydrous chlorobenzene, the B1 best concentration was 1 wt% (with respect to the total mass). The average reached power conversion efficiency (PCE) for 1 % of B1 devices was 11.07 % (best PCE = 11.82 %) while for the reference devices it was 10.02 % (best PCE = 10.45 %), this means 10.47 % of PCE enhancement over the reference OSCs.
{"title":"Organic solar cells based on PM6:Y7 and doped with boron-dipyrromethene (B1)","authors":"J. Alberto Arroyo-Valdez , José-Luis Maldonado , Julio C. Carrillo-Sendejas , Andrés Plaza-Martínez , Anderson Alvarez-Quesada , Julio Israel Gallardo-Nieto , Margarita Romero-Ávila , Norberto Farfán , Héctor García-Ortega","doi":"10.1016/j.synthmet.2025.118030","DOIUrl":"10.1016/j.synthmet.2025.118030","url":null,"abstract":"<div><div>In this work, organic solar cells (OSCs) based on PM6:Y7 active layer doped with a new boron-dipyrromethene (<strong>B1</strong>) at different concentrations are reported. OSCs were fabricated and tested under regular atmospheric conditions, employing the conventional structure: glass/ITO/PEDOT:PSS/PM6:Y7:<strong>B1</strong>/PFN/FM where Field’s metal (FM), a eutectic alloy of Bi, In, and Sn served as an alternative top electrode, deposited via drop coating at 85 ºC, eliminating the requirement of a high-vacuum chamber. The PM6:Y7 (1:1.2 wt%) blend was prepared at a concentration of 20 mg/mL in anhydrous chlorobenzene, the <strong>B1</strong> best concentration was 1 wt% (with respect to the total mass). The average reached power conversion efficiency (PCE) for 1 % of <strong>B1</strong> devices was 11.07 % (best PCE = 11.82 %) while for the reference devices it was 10.02 % (best PCE = 10.45 %), this means 10.47 % of PCE enhancement over the reference OSCs.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"317 ","pages":"Article 118030"},"PeriodicalIF":4.6,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621772","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}
Pub Date : 2025-11-21DOI: 10.1016/j.synthmet.2025.118034
Federico Turco , Benedetta M. Squeo , Eleonora S. Cama , Alessandro Cataldo , Francesca Villafiorita-Monteleone , Chiara Botta , Silvia Luzzati , Anna M. Ferretti , Guido Scavia , Alessio Lamperti , Mariacecilia Pasini , Umberto Giovanella
In this study, carbon dots (CDs) synthesized from citric acid/perylene derived from agricultural or biodiesel waste by following the paradigm of circular chemistry, are used as a cathode interlayer (CIL) in non fullerenic organic solar cells (OSCs). The integration of CDs in OSCs not only reduces the work function of the cathode metal, but also enhances the extraction of charge carriers, while simultaneously minimizing carrier recombination. Comparative analysis between CD-incorporating OSCs and those featuring commercial aliphatic amine-functionalized perylene-diimide (PDINN) as CIL reveals that while both exhibit similar photovoltaic parameters, a notable improvement is observed when utilizing their unprecedented combination in a CD/PDINN bilayer CIL. Consequently, the maximum power conversion efficiency of commercial PBDB-T/ITIC OSC reaches 9.14 %, sustained under constant AM1.5 G illumination for at least 90 min. These findings suggest that CDs are promising candidates for stable and efficient cathode interlayers, even though they are deposited from water solution, underscoring their potential in advancing sustainable and safe-by-design solar cell technologies.
{"title":"Towards sustainable and safe-by-design energy solutions: Citric acid/perylene derived carbon dots as cathode interfacial layer in organic solar cells","authors":"Federico Turco , Benedetta M. Squeo , Eleonora S. Cama , Alessandro Cataldo , Francesca Villafiorita-Monteleone , Chiara Botta , Silvia Luzzati , Anna M. Ferretti , Guido Scavia , Alessio Lamperti , Mariacecilia Pasini , Umberto Giovanella","doi":"10.1016/j.synthmet.2025.118034","DOIUrl":"10.1016/j.synthmet.2025.118034","url":null,"abstract":"<div><div>In this study, carbon dots (CDs) synthesized from citric acid/perylene derived from agricultural or biodiesel waste by following the paradigm of circular chemistry, are used as a cathode interlayer (CIL) in non fullerenic organic solar cells (OSCs). The integration of CDs in OSCs not only reduces the work function of the cathode metal, but also enhances the extraction of charge carriers, while simultaneously minimizing carrier recombination. Comparative analysis between CD-incorporating OSCs and those featuring commercial aliphatic amine-functionalized perylene-diimide (PDINN) as CIL reveals that while both exhibit similar photovoltaic parameters, a notable improvement is observed when utilizing their unprecedented combination in a CD/PDINN bilayer CIL. Consequently, the maximum power conversion efficiency of commercial PBDB-T/ITIC OSC reaches 9.14 %, sustained under constant AM1.5 G illumination for at least 90 min. These findings suggest that CDs are promising candidates for stable and efficient cathode interlayers, even though they are deposited from water solution, underscoring their potential in advancing sustainable and safe-by-design solar cell technologies.</div></div>","PeriodicalId":22245,"journal":{"name":"Synthetic Metals","volume":"317 ","pages":"Article 118034"},"PeriodicalIF":4.6,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621773","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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