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RESEARCH PAPER · Journal of Physical Organic Chemistry · 2021

Quantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cells

Muhammad Yasir Mehboob, Riaz Hussain, Muhammad Usman Khan, Muhammad Adnan, Muhammad Ali Ehsan, Abdul Rehman, Muhammad Ramzan Saeed Ashraf Janjua

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Quantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cellsOriginalDesign and DFT study of nitrogen-rich donor systems for improved photovoltaic performance in dye-sensitized solar cells21End-capped engineering of bipolar diketopyrrolopyrrole based small electron acceptor molecules for high performance organic solar cells61In silico designing of efficient C-shape non-fullerene acceptor molecules having quinoid structure with remarkable photovoltaic properties for high-performance organic solar cells79Quantum chemical designing of banana-shaped acceptor materials with outstanding photovoltaic properties for high-performance non-fullerene organic solar cells70First principle theoretical designing of W-shaped Dithienosilole-based acceptor materials having efficient photovoltaic properties for high-performance organic solar cells52Synergistic effects of fluorine, chlorine and bromine-substituted end-capped acceptor materials for highly efficient organic solar cells37Banana-Shaped Nonfullerene Acceptor Molecules for Highly Stable and Efficient Organic Solar Cells53High-Throughput Designing and Investigation of D–A−π–A-Type Donor Materials for Potential Application in Greenhouse-Integrated Solar Cells47New non-fullerene electron acceptors-based on quinoxaline derivatives for organic photovoltaic cells: DFT computational study63Efficient tuning of small acceptor chromophores with A1-π-A2-π-A1 configuration for high efficacy of organic solar cells via end group manipulation90Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells42A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials47Deciphering the role of invited guest bridges in non-fullerene acceptor materials for high performance organic solar cells74Butterfly-shaped hole transport materials with outstanding photovoltaic properties for organic solar cells38Computational engineering to enhance the photovoltaic by end‐capped and bridging core alterations: Empowering the future with solar energy through synergistic effect in D‐A materials16Deciphering the role of end-capped acceptor units for amplifying the photovoltaic properties of donor materials for high-performance organic solar cell applications50Designing and Encapsulation of Inorganic Al12N12 Nanoclusters with Be, Mg, and Ca Metals for Efficient Hydrogen Adsorption: A Step Forward Towards Hydrogen Storage Materials24Impact of π-linker modifications on the photovoltaic performance of rainbow-shaped acceptor molecules for high performance organic solar cell applications37Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells48Computational investigations on efficient metal-free organic D-π-A dyes with different spacers for powerful DSSCs applications17Theoretical modelling of novel indandione-based donor molecules for organic solar cell applications59In silico modelling of acceptor materials by End-capped and π-linker modifications for High-Performance organic solar Cells: Estimated PCE > 18%20Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor59Synthesis, structure investigation, DFT analysis, optical, and photoelectrical properties of 9-bromo-3-hydroxychromeno[4,3-b]pyrazolo[4,3-e]pyridin-5(1H)-one (BHCPP)9D–π–A manufactured organic dye molecules with different spacers for highly efficient reliable DSSCs via computational analysis3First example of vinylbenzene based small photovoltaic molecules: Towards the development of efficient D-π-A configured optoelectronic materials for bulk heterojunction solar cells27Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications23Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells44Quantum chemical design and prediction that complements understanding: How do the transition metals enhance the CO2 sensing ability of inorganic Mg12O12 nanoclusters?47Discovery of versatile bat‐shaped acceptor materials for high‐performance organic solar cells ‐ a DFT approach43Physicochemical insights and in silico designing of new fullerene-free acceptor molecules for highly efficient and stable organic solar cells2Numerical simulation of bilayer perovskite quantum dot solar cell with 18.55% efficiency23Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding3DFT based modeling of asymmetric non-fullerene acceptors for high-performance organic solar cell27Designing efficient A-D-A1-D-A type fullerene free acceptor molecules with enhanced power conversion efficiency for solar cell applications15Photovoltaic properties and enhancement in near-infrared light absorption capabilities of acceptor materials for organic solar cell applications: A quantum chemical perspective via DFT89Unfused-ring Acceptors with Dithienobenzotriazole Core for Efficient Organic Solar Cells9Designing of Un-Fused Electron Acceptors with Enhanced Power Conversion Efficiency by Introducing Unique S–O Noncovalent Interaction2Computational Screening of D-π-A Structured with Acceptor-Tuned Metal-Free Organic Dye Molecules for DSSCs7Optoelectronic design and charge transport properties of Benzodifuran (BDF) isomers for organic electronic devices: DFT/TD-DFT insights30Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications17Transition Metal-Decorated Mg12O12 Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug25Molecular Screening of Different π-Linker-Based Organic Dyes for Optoelectronic Applications: Quantum Chemical Study8In Silico modeling and exploration of new acceptor molecules with enhanced power conversion efficiency for high-performance organic solar cell applications8Methoxy triphenylamine hexaazatrinaphthylene based small molecules as donor material for photovoltaic applications3Non-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 photovoltaics1Designing of novel organic semiconductors materials for organic solar cells: A machine learning assisted proficient pipeline15Advancing optoelectronic performance of organic solar cells: Computational modeling of non-fullerene donor based on end-capped triphenyldiamine (TPDA) molecules28Impact 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 investigation36Amplifying the photovoltaic properties of phenylene dithiophene core based non-fused ring by engineering the terminal acceptors modification to enhance the efficiency of organic solar cells8Structural modeling of 1,4 azaborine-based chromophores for organic solar cells using bracing units with benzothiophene-incorporated acceptors for exploration of photovoltaic behavior18Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells6Exploration of photovoltaic properties towards efficient organic solar cells for Thieno[3,2-b]thiophene fused naphthalene core based acceptor derivatives11Molecular Engineering of A-D-A Based Non-Fullerene Acceptors to Tune the Optoelectronic Properties of Perovskite Solar Cells1The promising role of doped h-BANDs for solar cells application: A DFT study1Predicting high performance optoelectronic attributes containing iso-indacenodithiophene-based photovoltaic materials for future solar cell technology12Engineering of the Central Core on DBD-Based Materials with Improved Power-Conversion Efficiency by Using the DFT Approach17Machine learning assisted designing of non-fullerene electron acceptors: A quest for lower exciton binding energy9Molecular engineering of benzothiadiazole core based non-fullerene acceptors to tune the optoelectronic properties of perovskite solar cells10Examination of structural and spectrophotometric optical characteristics of nano-like flower quinolinyl carbonyl pyrazole-1-carbodithioate films: a new trend for optoelectronic applications12A Theoretical Investigation for Exploring the Potential Performance of Non-Fullerene Organic Solar Cells Through Side-Chain Engineering Having Diphenylamino Groups to Enhance Photovoltaic Properties10Styrene monomer as potential material for design of new optoelectronic and nonlinear optical polymers: density functional theory study6Exploration of the synergistic effect of chrysene-based core and benzothiophene acceptors on photovoltaic properties of organic solar cells3Design of organic electronic materials with lower exciton binding energy: machine learning analysis and high-throughput screening6Polymer design with enhanced crystallization tendency aided by machine learning4Exploration of the effect of multiple acceptor and π–spacer moieties coupled to indolonaphthyridine core for promising organic photovoltaic properties: a first principles framework12Machine learning assisted prediction of absorption maxima in cyclohexene: A comparison using molecular descriptors and fingerprints3Exploring the impact of end-capped benzothiazine-based acceptors to lead the photovoltaic properties of solar cells: A DFT/TD-DFT approach3Structural Modeling of Fluorinated Quinoxaline Core–Based Chromophores for Efficient Photovoltaic Materials: A DFT Study7Design of polymers with higher atomization energy with help of machine learning and chemical space generation3Influence of benzothiophene based acceptors modulation on photovoltaic properties of Trimethyl-2-selena-5-aza-pentalene-4,6-dione based chromophores through quantum chemical investigations0Examining the Relationship between Synthetic Accessibility and Efficiency in Organic Solar Cells: A Statistical Analysis2Tuning peripheral acceptors in pyran core functional materials to boost photovoltaic efficiency5Molecular engineering with benzothiophene based bracing units to improve the photovoltaic properties of the naphthalene core based chromophores2Innovative pathways to efficiency in organic solar cells: a DFT perspective on small donors2Computational assessment of the photovoltaic potential in efficient donor–acceptor non-fullerene molecules6Enhanced Mobility of Electrons via the Peripheral and Spacer Moieties Into Perylene Diimide‐Based Compounds Lead to Promising Photovoltaic Properties: A DFT/TD‐DFT Insight1DFT investigations of electro-optical and charge transport properties of two photochromic isomers 3,6-bis-((E)-2-(benzo[b]thiophen-5(6)-yl)vinyl)phenanthrene (BTVP) for OLED and NLO applications1

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  1. Design and DFT study of nitrogen-rich donor systems for improved photovoltaic performance in dye-sensitized solar cells

    New Journal of Chemistry · 2021-01-01

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  2. End-capped engineering of bipolar diketopyrrolopyrrole based small electron acceptor molecules for high performance organic solar cells

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  3. In silico designing of efficient C-shape non-fullerene acceptor molecules having quinoid structure with remarkable photovoltaic properties for high-performance organic solar cells

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  4. Quantum chemical designing of banana-shaped acceptor materials with outstanding photovoltaic properties for high-performance non-fullerene organic solar cells

    Synthetic Metals · 2021-04-30

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  5. First principle theoretical designing of W-shaped Dithienosilole-based acceptor materials having efficient photovoltaic properties for high-performance organic solar cells

    Journal of Physics and Chemistry of Solids · 2021-06-07

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  6. Synergistic effects of fluorine, chlorine and bromine-substituted end-capped acceptor materials for highly efficient organic solar cells

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  7. Banana-Shaped Nonfullerene Acceptor Molecules for Highly Stable and Efficient Organic Solar Cells

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  8. High-Throughput Designing and Investigation of D–A−π–A-Type Donor Materials for Potential Application in Greenhouse-Integrated Solar Cells

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  9. New non-fullerene electron acceptors-based on quinoxaline derivatives for organic photovoltaic cells: DFT computational study

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  10. Efficient tuning of small acceptor chromophores with A1-π-A2-π-A1 configuration for high efficacy of organic solar cells via end group manipulation

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  11. Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells

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  12. A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials

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  13. Deciphering the role of invited guest bridges in non-fullerene acceptor materials for high performance organic solar cells

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  14. Butterfly-shaped hole transport materials with outstanding photovoltaic properties for organic solar cells

    Optical and Quantum Electronics · 2021-08-14

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  15. Computational engineering to enhance the photovoltaic by end‐capped and bridging core alterations: Empowering the future with solar energy through synergistic effect in D‐A materials

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  16. Deciphering the role of end-capped acceptor units for amplifying the photovoltaic properties of donor materials for high-performance organic solar cell applications

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  17. Designing and Encapsulation of Inorganic Al12N12 Nanoclusters with Be, Mg, and Ca Metals for Efficient Hydrogen Adsorption: A Step Forward Towards Hydrogen Storage Materials

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  18. Impact of π-linker modifications on the photovoltaic performance of rainbow-shaped acceptor molecules for high performance organic solar cell applications

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  19. Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells

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  20. Computational investigations on efficient metal-free organic D-π-A dyes with different spacers for powerful DSSCs applications

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  21. Theoretical modelling of novel indandione-based donor molecules for organic solar cell applications

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  22. In silico modelling of acceptor materials by End-capped and π-linker modifications for High-Performance organic solar Cells: Estimated PCE > 18%

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  23. Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor

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  25. D–π–A manufactured organic dye molecules with different spacers for highly efficient reliable DSSCs via computational analysis

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  27. Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications

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  28. Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells

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  29. Quantum chemical design and prediction that complements understanding: How do the transition metals enhance the CO2 sensing ability of inorganic Mg12O12 nanoclusters?

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  30. Discovery of versatile bat‐shaped acceptor materials for high‐performance organic solar cells ‐ a DFT approach

    International Journal of Energy Research · 2022-05-18

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  31. Physicochemical insights and in silico designing of new fullerene-free acceptor molecules for highly efficient and stable organic solar cells

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  32. Numerical simulation of bilayer perovskite quantum dot solar cell with 18.55% efficiency

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  33. Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding

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  34. DFT based modeling of asymmetric non-fullerene acceptors for high-performance organic solar cell

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  35. Designing efficient A-D-A1-D-A type fullerene free acceptor molecules with enhanced power conversion efficiency for solar cell applications

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  36. Photovoltaic properties and enhancement in near-infrared light absorption capabilities of acceptor materials for organic solar cell applications: A quantum chemical perspective via DFT

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  37. Unfused-ring Acceptors with Dithienobenzotriazole Core for Efficient Organic Solar Cells

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  38. Designing of Un-Fused Electron Acceptors with Enhanced Power Conversion Efficiency by Introducing Unique S–O Noncovalent Interaction

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  39. Computational Screening of D-π-A Structured with Acceptor-Tuned Metal-Free Organic Dye Molecules for DSSCs

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  40. Optoelectronic design and charge transport properties of Benzodifuran (BDF) isomers for organic electronic devices: DFT/TD-DFT insights

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  41. Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications

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  42. Transition Metal-Decorated Mg12O12 Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug

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  43. Molecular Screening of Different π-Linker-Based Organic Dyes for Optoelectronic Applications: Quantum Chemical Study

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  44. In Silico modeling and exploration of new acceptor molecules with enhanced power conversion efficiency for high-performance organic solar cell applications

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  45. Methoxy triphenylamine hexaazatrinaphthylene based small molecules as donor material for photovoltaic applications

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  46. Non-fullerene based photovoltaic materials for solar cell applications: DFT-based analysis and interpretation

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  47. First theoretical engineering of robust C-C single bond-based acceptor materials for efficient organic photovoltaics

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  48. Designing of novel organic semiconductors materials for organic solar cells: A machine learning assisted proficient pipeline

    Inorganic Chemistry Communications · 2023-05-10

    Beriham Ibrahim Basha, Tayyaba Mubashir, Mudassir Hussain Tahir, Jawayria Najeeb, Sumaira Naeem, Ziyad Awadh Alrowaili, Mohammed Sultan Al-Buriahi

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  49. Advancing optoelectronic performance of organic solar cells: Computational modeling of non-fullerene donor based on end-capped triphenyldiamine (TPDA) molecules

    Computational and Theoretical Chemistry · 2023-06-13

    Mohsen Doust Mohammadi, Faheem Abbas, Hitler Louis, Onyinye Joy Ikenyirimba, Gideon E. Mathias, Faiza Shafiq

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  50. Impact 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 investigation

    Journal of Photochemistry and Photobiology A Chemistry · 2023-07-04

    Muhammad Ramzan Saeed Ashraf Janjua

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