A5047333790- Organic Electronics and Photovoltaics
- Conducting polymers and applications
- Perovskite Materials and Applications
- Nonlinear Optical Materials Research
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Molecular Junctions and Nanostructures
- TiO2 Photocatalysis and Solar Cells
- Machine Learning in Materials Science
- Advanced Photocatalysis Techniques
- Free Radicals and Antioxidants
- Computational Drug Discovery Methods
- Photochromic and Fluorescence Chemistry
- Fatigue and fracture mechanics
- High Temperature Alloys and Creep
- Organic and Molecular Conductors Research
- Photochemistry and Electron Transfer Studies
- Quantum Dots Synthesis And Properties
- Synthesis and biological activity
- Chemical Thermodynamics and Molecular Structure
- Additive Manufacturing Materials and Processes
- Color Science and Applications
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Protein Interaction Studies and Fluorescence Analysis
- Legume Nitrogen Fixing Symbiosis
Beijing Institute of Technology
2019-2025
Shaanxi Normal University
2024
Ministry of Industry and Information Technology
2022-2023
National Center for Nanoscience and Technology
2016-2020
University of Chinese Academy of Sciences
2015-2019
University of Sargodha
2012-2018
Center for Excellence in Education
2016-2018
Center for NanoScience
2016-2018
University of Gujrat
2012
In this review, current research status about the machine learning use in organic solar cell is reviewed. We have discussed challenges anticipating data driven material design.
This article is written to provide an up-to-date review of porphyrin-based materials used in organic solar cells (OSCs).
Poly(3-hexyl thiophene) (P3HT) can be easily synthesized, demonstrating the large potential to decrease cost in large-scale synthesis. Thus, development of novel non-fullerene acceptor match well with P3HT is urgent and necessary. The first benzotriazole-containing designed high open-circuit voltage (V oc) 1.02 V, fill factor (FF) 0.70, power conversion efficiency (PCE) 5.24% are realized, which remarkably higher than that P3HT: [6,6]-phenyl-C61-butyric acid methyl ester (PC61BM) system oc =...
A time and money efficient machine learning assisted design of non-fullerene small molecule acceptors for P3HT based organic solar cells is reported. Green solvents are also selected using predicted Hansen solubility parameters.
A multi-stage machine learning and molecular dynamics simulation-assisted pipeline is introduced for the time- cost-efficient design screening of small molecule acceptors organic solar cells.
Abstract A dissymmetric backbone and selenophene substitution on the central core was used for synthesis of symmetric or A‐DA′D‐A type non‐fullerene small molecular acceptors (NF‐SMAs) with different numbers selenophene. From S‐YSS‐Cl to A‐WSSe‐Cl S‐WSeSe‐Cl , a gradually red‐shifted absorption larger electron mobility crystallinity in neat thin film observed. exhibit stronger tighter intermolecular π–π stacking interactions, extra S⋅⋅⋅N non‐covalent interactions from benzothiadiazole,...
A synergistic hetero-dihalogenated terminals strategy was systematically employed for the first time to enhance single-crystal packing, boosting device performance of a Y-BO-FCl:PM6 with remarkable PCE 17.52%.
Chemical structure of small molecule acceptors determines their performance in organic solar cells. Multiscale simulations are necessary to avoid trial-and-error based design, ultimately save time and resources. In current study, the effect sp2 -hybridized nitrogen substitution at inner or outmost position central core, side chain, terminal group is investigated using multiscale computational modelling. Quantum chemical analysis used study electronic behavior. Nitrogen end-capping has...
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...
Herein, an emerging acceptor L8-BO as the third component was combined with B1:BO-4Cl system for constructing efficient ternary all-small-molecule organic solar cells (ASM-OSCs). Theoretical, morphological, and crystallographic studies reveal that BO-4Cl possess good compatibility, resulting in alloy-like state formation of two acceptors blends. The synergistic effect is conducive to forming favorable phase separation molecular stacking promoting charge splitting extraction, which...
Herein, we synthesized new hetero-halogenated end groups with well-determined fluorinated and chlorinated substitutions (o-FCl-IC FClF-IC), regioisomer-free small molecular acceptors (SMAs) Y-Cl, Y-FCl, Y-FClF distinct terminals, respectively. The single-crystal structures theoretical calculations indicate that exhibits more compact three-dimensional network packing significant π-π electronic coupling compared to Y-FCl. From Y-Cl Y-FCl Y-FClF, the neat films exhibit a narrower optical band...
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...
Multi-dimensional modelling was used to study the effect of chalcogen atoms on non-covalent interactions, structural and electronic properties polymer materials. Their bulk were also studied at molecular level.
Herein, by using two fluorinated and chlorinated monomers with similar structures in different molar ratios dithieno[3′,2′:3,4;2″,3″:5,6]benzo[1,2-c][1,2,5]thiadiazole (DTBT) as the third unit, a family of polymer donors D18, D18–20%Cl, D18–40%Cl, D18–Cl are synthesized for OSCs. With appropriate monomer proportion, terpolymer D18–20%Cl exhibits proper HOMO energy level higher packing density compared that other control polymers. Moreover, D18–20%Cl:Y6 blend films have favorable morphology...
In this study, density functional theory (DFT) and time-dependent DFT (TD-DFT) are use to shed light on how the number of thiophene rings in π-conjugated system influence absorption spectra non-linear optical (NLO) properties dyes. The results theoretical computation show that gradually broadened red-shifted (384–542 nm) with increasing units. examination was performed key parameters polarizabilty hyperpolarizability. A remarkable increase response observed insertion π-spacer. Copyright ©...
This study was carried out to design phenothiazine based dyes by incorporating electron-deficient thiadiazole derivatives as π-spacer. Density functional theory and time-dependent density calculations of the geometries, electronic structures absorption spectra before after binding titanium oxide were out. Effects units on electrochemical properties have been investigated. Compared with reference compound CS1A, Dyes 1–4 display remarkably enhanced spectral responses in red portion solar...