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RESEARCH PAPER · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2022

All-small-molecule organic solar cells with high fill factor and enhanced open-circuit voltage with 18.25 % PCE: Physical insights from quantum chemical calculations

Muhammad Ramzan Saeed Ashraf Janjua

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All-small-molecule organic solar cells with high fill factor and enhanced open-circuit voltage with 18.25 % PCE: Physical insights from quantum chemical calculationsOriginalThe use of machine learning, density functional theory, and molecular dynamics simulations for the designing and screening of efficient small molecule donors for organic solar cells15A data mining assisted designing of quinoxaline-based small molecule acceptors for photovoltaic applications and quantum chemical calculations assisted molecular characterization9Reactivity of 2,2‐disubstituted quinazolinone towards electrophilic substitution: First in silico design to verify experimental evidence of quinazolinone‐based new organic compounds1Recent Developments of Polymer Solar Cells with Photovoltaic Performance over 17%115Synthesis, characterization, and applications of cobalt bismuth layered double hydroxide nanoparticles: Physical insights towards a potential material as fuel additive and photocatalyst6First theoretical framework of superalkali metals [M3X(M = Li, Na, k; X = O, S, F, N)] doped all-boron B38 nanocluster: A promising class of nonlinear optical materials for optoelectronic applications34Machine learning assisted designing of organic semiconductors for organic solar cells: High-throughput screening and reorganization energy prediction37Transition Metal-Decorated Mg12O12 Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug25In Silico modeling and exploration of new acceptor molecules with enhanced power conversion efficiency for high-performance organic solar cell applications8Anthracene-bridged sensitizers for environmentally compatible dye-sensitized solar cells: In silico modelling and prediction6Non-fullerene based photovoltaic materials for solar cell applications: DFT-based analysis and interpretation12First theoretical engineering of robust C-C single bond-based acceptor materials for efficient organic photovoltaics1Doping superalkalis on chlorine substituted coronene: Interactive design computation of new NLO materials for optoelectronics13Synthesis and performance evaluation of Beta vulgaris based dye-sensitized organic solar cell4The role of in Silico/DFT investigations in analyzing dye molecules for enhanced solar cell efficiency and reduced toxicity60Critical Progress of Polymer Solar Cells with a Power Conversion Efficiency over 18%11RETRACTED:Exploring the intermolecular interactions in carbon disulfide dimer: An ab initio study using an improved Lennard–Jones potential energy surface for physical insights0In silico investigation on molecular modeling of tyramine and its deprotonated form6Designing of symmetric and asymmetric small molecule acceptors for organic solar cells: A farmwork based on Machine learning, virtual screening and structural analysis35Virtual mining of polymer monomers for photodetectors application and regression-aided reorganization energy prediction4Impact of symmetry breaking on the performance of non-fullerene acceptors (NFAs) for photo and thermally stable organic solar cells (OSCs): A DFT-based interrogation and investigation36A DFT Study on the Impact of Saturated and Conjugated Side Chains on the Optoelectronic Performance of Y-series Nonfullerene Acceptors2Benzodithiophene-based Acceptor-Donor-Acceptor-type compounds for highly efficient organic photovoltaic cells21Strategies Toward End-group Engineering of Chrysene Core-based Non-fullerene Acceptors for High Performance Organic Solar Cells: A DFT Study14Revolutionizing Low‐Cost Solar Cells with Machine Learning: A Systematic Review of Optimization Techniques35Galangal–Cinnamon Spice Mixture Blocks the Coronavirus Infection Pathway through Inhibition of SARS-CoV-2 MPro, Three HCoV-229E Targets; Quantum-Chemical Calculations Support In Vitro Evaluation11Density Functional Theory Simulation of Optical and Photovoltaic Properties of DRTB-T Donor-Based Organic Solar Cells13An efficient framework to design near-IR monomers for polymer solar cells with the help of machine learning, virtual screening and chemical space visualization9High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties34Theoretical analysis on D-π-A dye molecules with different acceptors and terminal branches for highly efficient dye-sensitized solar cells25Molecular Engineering of Indacenodifuran-Based Non-Fullerene Acceptors for Efficient Organic Solar Cells12Quantum modelling of multi-directional fused-ring electron acceptors for organic photovoltaics6Exploring the potential of porphyrin-based materials for organic solar cells supported on carbon: A quantum chemistry approach9Synthesis and Evaluation of New Isoquinoline Diimide Derivatives as Small Molecule Acceptors for Organic Solar Cells0Screening and designing of a large chemical space of organic semiconductors for photodetectors7Designing Thieno[3,4‑ c ]pyrrole-4,6-dione Core-Based, A2–D–A1–D–A2‑Type Acceptor Molecules for Promising Photovoltaic Parameters in Organic Photovoltaic Cells25Improved efficiency and stability for acridine orange sensitizers by adding electron donating/accepting π-linker moieties7Machine learning assisted prediction of band gaps and designing of new polymers for photodetectors: A complete pipeline19Designing of low band gap organic semiconductors through data mining from multiple databases and machine learning assisted property prediction20Molecular Modeling and Spectroscopic Investigation of Tyramine and Its Monohydrate Cluster: A DFT Approach1Nonlinear optical properties of azo sulfonamide derivatives45Machine learning assisted designing of Y-series small molecule acceptors: Library generation and property prediction54Machine learning-assisted chemical space generation of small molecule organic semiconductors for efficient photodetectors6Structural, electrical, optical, and DFT studies of phenothiazine-based D–π–A frameworks for dye-sensitized solar cell applications5Exploring the optoelectronic properties of Flavylium cations as acceptors in organic solar Cells: DFT/TD-DFT investigations28Elucidating fluorination effect on benzodithiophene-based donor material in organic solar cells2Increasing terminal alkyl chain length for a better small molecule organic solar cell donor64,7-di-(2-thienyl)-2,1,3- benzothiadiazole DTBT as active core for synthesizing small molecules to optoelectronic applications: A review18Chalcone derivatives with strong nonlinear optical activity31DFT simulations of photovoltaic parameters of dye‐sensitized solar cells with new efficient sensitizer of indolo[3, 2‐b]carbazole complexes31Styrene monomer as potential material for design of new optoelectronic and nonlinear optical polymers: density functional theory study6An innovative approach to design readily synthesizable polymers for all-polymer solar cells3Modulation of electronic and optical properties of g-CN/XTe2(X=W, Mo) heterojunctions by biaxial strain45Design of organic electronic materials with lower exciton binding energy: machine learning analysis and high-throughput screening6Aided design and molecular regulatory mechanism of non-fused ring acceptors in the framework of A-D1-D2-A molecular systems27Impact of core modification with quinacridone derivative on the photovoltaic properties of triphenylamine-based materials: A theoretical study8Recent Progress and Applications of NanoIR‐AFM in Morphological Characterization of Organic Solar Cells35Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach20A leap forward in the optimization of organic solar cells: DFT-based insights into the design of NDI-based donor-acceptor-donor structures27Star-Shaped Molecules with a Triazine Core: (TD)DFT Investigation of Charge Transfer and Photovoltaic Properties of Organic Solar Cells8Rational designing of environmentally affable novel hole transporting materials through synergetic engineering of end-capped acceptors0Machine learning assisted designing of hole-transporting materials for high performance perovskite solar cells13Design and analysis of diisobutoxybenzodithiophene based donor for application in organic solar cell: DFT and TD-DFT study0DFT and machine learning integration to predict efficiency of modified metal-free dyes in DSSCs5Synthesis and evaluation of new isoquinoline diimide derivatives as small molecule acceptors for organic solar cells0A theoretical approach to enhance light harvesting in dye-sensitized solar cells through strategic Ni-porphyrin dye modifications3Computational design of BODIPY-based donor-acceptor-donor molecules for enhanced organic solar cells: A DFT and TD-DFT study4Natural plant extracts and phytochemicals as solar-cell sensitizers and UV protectors: Experimental and theoretical comparative assessments0Selenium-Substituted Nonfused Ring Acceptors: Theoretical Insights into Optoelectronic Properties via Noncovalent Interaction Engineering1DFT/TD-DFT investigations on photovoltaic properties of N-Phenyl-N-(thiophen-2-yl)-1H-Pyrrol-2-amine and N,N-diphenylthiophen-2-amine based hexatriyne-thiophene Dye-sensitizers for DSSCs0Multifaceted experimental and DFT analysis of nanostructured (E)-2-Cyano-N-(9,10-dioxo-9,10-dihydroanthracen-2-yl)-2-(4-chlorophenylhydrazono) acetamide thin films for photodiode applications3Tunable optical absorption and ultrahigh power conversion efficiency in biaxially strain-driven C6N6/XTe2 (X = W, Mo) heterostructures2DFT and TD‐DFT Investigation of π‐Conjugated Organic Donors for Solar Cells: Electronic, Optical, and Photovoltaic Properties7Data-driven design and screening of thermally activated delayed fluorescence (TADF) compounds using TADF likeness and synthetic accessibility scores3Modulating the Charge Transfer and Optoelectronic Properties of Quinacridone‐Based A–D–A Solar Cell Materials by Benzothiadiazole Derivative Group Acceptors: A DFT Study5Exploration and Screening of Database of Polycyclic Aromatic Hydrocarbons to Find Compounds with Lower Enthalpy of Formation0Acceptor engineering of D–A–D organic photovoltaic molecules for enhanced optoelectronic and photovoltaic performance: a DFT and TD-DFT investigation0

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  2. A data mining assisted designing of quinoxaline-based small molecule acceptors for photovoltaic applications and quantum chemical calculations assisted molecular characterization

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  3. Reactivity of 2,2‐disubstituted quinazolinone towards electrophilic substitution: First in silico design to verify experimental evidence of quinazolinone‐based new organic compounds

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  4. Recent Developments of Polymer Solar Cells with Photovoltaic Performance over 17%

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  13. Doping superalkalis on chlorine substituted coronene: Interactive design computation of new NLO materials for optoelectronics

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  14. Synthesis and performance evaluation of Beta vulgaris based dye-sensitized organic solar cell

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  16. Critical Progress of Polymer Solar Cells with a Power Conversion Efficiency over 18%

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  46. Elucidating fluorination effect on benzodithiophene-based donor material in organic solar cells

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  47. Increasing terminal alkyl chain length for a better small molecule organic solar cell donor

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    Shohel Ahmed, Ke Yang, Yao Chen, Haiyan Chen, Peihao Huang, Shuangxi Xue, Zeyun Xiao, Shirong Lu

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  48. 4,7-di-(2-thienyl)-2,1,3- benzothiadiazole DTBT as active core for synthesizing small molecules to optoelectronic applications: A review

    Dyes and Pigments · 2024-05-31

    Hanan Mohamed Fathy Elnagdy

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  49. Chalcone derivatives with strong nonlinear optical activity

    Journal of Optics · 2024-06-17

    Djebar Hadji, Toufik Bensafi, Benamar Baroudi

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  50. DFT simulations of photovoltaic parameters of dye‐sensitized solar cells with new efficient sensitizer of indolo[3, 2‐b]carbazole complexes

    Energy Science & Engineering · 2024-07-01

    Muhammad Usman Khan, Abida Anwar, Abrar U. Hassan, Saad M. Alshehri, Amir Sohail

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