Easy and fast prediction of green solvents for small molecule donor-based organic solar cells through machine learning

Physical Chemistry Chemical Physics, Год журнала: 2023, Номер 25(15), С. 10417 - 10426

Опубликована: Янв. 1, 2023

Solubility plays a critical role in many aspects of research (drugs to materials). parameters are very useful for selecting appropriate solvents/non-solvents various applications. In the present study, Hansen solubility predicted using machine learning. More than 40 models tried search best model. Molecular descriptors and fingerprints used as inputs get comparative view. Machine learning trained molecular have shown higher prediction ability model fingerprints. their potential be easy fast compared density functional theory (DFT)/thermodynamic approach. creates "black box" connection properties. Therefore, minimal computational cost is required. With help best-trained model, green solvents selected small molecule donors that organic solar cells. Our introduced framework can select cells an way.

Язык: Английский

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Double Asymmetric Core Optimizes Crystal Packing to Enable Selenophene‐based Acceptor with Over 18 % Efficiency in Binary Organic Solar Cells

Angewandte Chemie International Edition, Год журнала: 2023, Номер 62(10)

Опубликована: Янв. 2, 2023

Side-chain tailoring is a promising method to optimize the performance of organic solar cells (OSCs). However, asymmetric alkyl chain-based small molecular acceptors (SMAs) are still difficult afford. Herein, we adopted novel n-nonyl/undecyl substitution strategy and synthesized two A-D1 A'D2 -A double isomeric SMAs with selenophene-based central core for OSCs. Crystallographic analysis indicates that AYT9Se11-Cl forms more compact order intermolecular packing compared AYT11Se9-Cl, which contributed higher electron mobility in neat film. Moreover, PM6 : blend film shows better morphology appropriate phase separation distinct face-on orientation than AYT11Se9-Cl. The OSCs obtain superior PCE 18.12 % AYT11Se9-Cl (17.52 %), best efficiency selenium-incorporated binary BHJ Our findings elucidate chains precisely modulates crystal enhances photovoltaic selenophene-incorporated SMAs.

Язык: Английский

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Machine Learning Assisted-Intelligent Lactic Acid Monitoring in Sweat Supported by a Perspiration-Driven Self-Powered Sensor

Nano Letters, Год журнала: 2025, Номер unknown

Опубликована: Фев. 5, 2025

Lactic acid has aroused increasing attention due to its close association with serious diseases. A real-time, dynamic, and intelligent detection method is vital for sensitive of lactic acid. Here, a machine learning (ML)-assisted perspiration-driven self-powered sensor (PDS sensor) fabricated using Ni-ZIF-8@lactate oxidase pyruvate (Ni-ZIF-8@LOx&POx)/laser-induced graphene (LIG), bilirubin (BOD)/LIG, microchannel highly real-time monitoring in sweat. Driven by the oxidation reaction acid, PDS sensors exhibit excellent sensitivity, wide range, good reproducibility, selectivity When subjects different body mass index (BMI) undergo aerobic or anaerobic exercise maintain sedentary state, can monitor sweat wirelessly real-time. Moreover, ML algorithm was employed assist detect subjects' high prediction accuracy 96.0%.

Язык: Английский

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Recent developments in polymer semiconductors with excellent electron transport performances

Chemical Society Reviews, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

This review describes the design considerations, bonding modes between monomers, structural modification strategies, and applications of polymer semiconductors with excellent electron transport performances.

Язык: Английский

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Optimized Crystal Framework by Asymmetric Core Isomerization in Selenium‐Substituted Acceptor for Efficient Binary Organic Solar Cells

Angewandte Chemie International Edition, Год журнала: 2023, Номер 62(49)

Опубликована: Окт. 12, 2023

Both the regional isomerization and selenium-substitution of small molecular acceptors (SMAs) play significant roles in developing efficient organic solar cells (OSCs), while their synergistic effects remain elusive. Herein, we developed three isomeric SMAs (S-CSeF, A-ISeF, A-OSeF) via subtly manipulating mono-selenium substituted position (central, inner, or outer) type heteroaromatic ring on central core by strategies for OSCs, respectively. Crystallography asymmetric A-OSeF presents a closer intermolecular π-π stacking more ordered 3-dimensional network packing charge-hopping pathways. With successive out-shift position, neat films give slightly wider band gap gradually higher crystallinity electron mobility. The PM1 : afford favourable fibrous phase separation morphology with charge transportation compared to other two counterparts. Consequently, A-OSeF-based devices achieve champion efficiency 18.5 %, which represents record value reported selenium-containing binary OSCs. Our precise engineering selenium-based provides promising approach optimizing crystal boosting top-ranked SMAs-based

Язык: Английский

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Synthesis of g-C3N4 Derived from Different Precursors for Photodegradation of Sulfamethazine under Visible Light

Processes, Год журнала: 2023, Номер 11(2), С. 528 - 528

Опубликована: Фев. 9, 2023

In this study, a series of g-C3N4 nanosheets were prepared by various thermal oxidative etching times from four different precursors (urea, melamine, dicyandiamide and thiourea). The physicochemical properties these analyzed in detail using scanning electron microscopy (SEM), X-ray diffraction (XRD), photoluminescence emission spectra, Fourier transform infrared spectroscopy (FTIR), Brunauer–Emmett–Teller (BET) analysis ultraviolet-visible diffuse reflectance. results revealed that the obtained thinner layer thickness larger specific surface area, with an extension time. Meanwhile, sulfamethazine (SMZ), one most widely used sulfonamides, was to evaluate photocatalyst activity study. Compared other nanosheets, urea-derived under 330 min showed highest photocatalytic for SMZ visible light. conclusion, our study provides detailed insights into synthesis characterization highlights importance time determining materials.

Язык: Английский

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Modified optoelectronic parameters by end-group engineering of A-D-A type non-fullerene-based small symmetric acceptors constituting IBDT core for high-performance photovoltaics

Journal of Physics and Chemistry of Solids, Год журнала: 2023, Номер 181, С. 111495 - 111495

Опубликована: Июнь 16, 2023

Язык: Английский

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pH-Sensitive adsorption of gastrointestinal drugs (famotidine and pantoprazole) as pharmaceutical pollutants by using the Au-doped@ZIF-90-glycerol adsorbent: insights from computational modeling

Journal of Materials Chemistry A, Год журнала: 2023, Номер 11(47), С. 26127 - 26151

Опубликована: Янв. 1, 2023

Gastrointestinal drug pollutants pose environmental risks. Our study explores the adsorption of famotidine (FA) and pantoprazole (PA) using Au-ddoped@ZIF-90-gglycerol adsorbent (A@Z/G), emphasizing pH-sensitive effects on ecosystems.

Язык: Английский

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Photovoltaic Modeling: A Comprehensive Analysis of the I–V Characteristic Curve

Sustainability, Год журнала: 2024, Номер 16(1), С. 432 - 432

Опубликована: Янв. 3, 2024

The I–V curve serves as an effective representation of the inherent nonlinear characteristics describing typical photovoltaic (PV) panels, which are essential for achieving sustainable energy systems. Over years, several PV models have been proposed in literature to achieve simplified and accurate reconstruction characteristic curves specified manufacturer’s datasheets. Based on their derivation, can be classified into three distinct categories: circuit-based, analytical-based, empirical-based models. However, extensive analysis accuracy reconstructed different at maximum power point (MPP) has not conducted time writing this paper. IEC EN 50530 standard stipulates that absolute errors within vicinity MPP should always less than or equal 1%. Therefore, review paper conducts in-depth reconstructing panels. limitations existing were identified based simulation results obtained using MATLAB performance indices. Additionally, also provides suggestions future research directions.

Язык: Английский

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Theoretical Investigation of N (p-n alkyloxy benzylidene) p-n alkyl aniline Schiff-Based Liquid Crystal Molecule

Physica B Condensed Matter, Год журнала: 2024, Номер 681, С. 415857 - 415857

Опубликована: Март 13, 2024

Язык: Английский

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