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RESEARCH ARTICLE · Energy & Fuels · 2021

Theoretical Understanding and Role of Guest π-Bridges in Triphenylamine-Based Donor Materials for High-Performance Solar Cells

Muhammad Ramzan Saeed Ashraf Janjua

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Theoretical Understanding and Role of Guest π-Bridges in Triphenylamine-Based Donor Materials for High-Performance Solar CellsOriginalQuantum Chemical Approach of Donor−π–Acceptor Based Arylborane–Arylamine Macrocycles with Outstanding Photovoltaic Properties Toward High-Performance Organic Solar Cells117Computational engineering to enhance the photovoltaic by end‐capped and bridging core alterations: Empowering the future with solar energy through synergistic effect in D‐A materials16IR, UV-Visible, NMR Spectra and Aromaticity of the Covalent Organic Tetraoxa[8]Circulene Frameworks5Exploring the effect of end-capped modifications of carbazole-based fullerene-free acceptor molecules for high-performance indoor organic solar cell applications65Insights into end‐capped modifications effect on the photovoltaic and optoelectronic properties of S‐shaped fullerene‐free acceptor molecules: A density functional theory computational study for organic solar cells64D–π–A manufactured organic dye molecules with different spacers for highly efficient reliable DSSCs via computational analysis3Engineering of A2-D-A1-D-A2 type BT-dIDT based non-fullerene acceptors for effective organic solar cells22Molecular Design and Cost-Effective Synthesis of Tetraphenylethene-Based Hole-Transporting Materials for Hybrid Solar Cell Application10Quinoxaline based unfused non-fullerene acceptor molecules with PTB7-Th donor polymer for high performance organic solar cell applications21Nonfullerene Near-Infrared Sensitive Acceptors “Octacyclic Naphtho[1,2-b:5,6-b] Dithiophene Core” for Organic Solar Cell Applications: In Silico Molecular Engineering11Quantum chemical design and prediction that complements understanding: How do the transition metals enhance the CO2 sensing ability of inorganic Mg12O12 nanoclusters?47Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling17Quantum chemical simulations of benzothiadiazole (BT) based small molecule donor materials for efficient organic solar cells8Tuning the photovoltaic parameters of spiro[fluorenexanthene]-diol (SFX-OH)-based crosslinked donor materials for efficient organic solar cells5All-small-molecule organic solar cells with high fill factor and enhanced open-circuit voltage with 18.25 % PCE: Physical insights from quantum chemical calculations78Physicochemical insights and in silico designing of new fullerene-free acceptor molecules for highly efficient and stable organic solar cells2Physicochemical insights into the rational designing of new acceptor molecules by donor bridge modifications for efficient solar cells: In silico chemistry2Photovoltaic properties of hole transport materials for organic solar cell (OSC) applications: physiochemical insight and in silico designing6Investigation of performance and efficiency of donor-π-bridge-acceptor based material solar cell2Multidimensional modeling assisted mining of GDB17 chemical database: A search for polymer donors for organic solar cells and machine learning assisted performance prediction16The use of machine learning, density functional theory, and molecular dynamics simulations for the designing and screening of efficient small molecule donors for organic solar cells15Over 1000 nm photoresponse with cyclopentadithiophene-based non-fullerene acceptors for efficient organic solar cells25High electron mobility due to extra π-conjugation in the end-capped units of non-fullerene acceptor molecules: a DFT/TD-DFT-based prediction17Photovoltaic properties and enhancement in near-infrared light absorption capabilities of acceptor materials for organic solar cell applications: A quantum chemical perspective via DFT89Novel polymeric metal complexes of pyridine derivatives for being used as dye sensitizers6Computational Screening of D-π-A Structured with Acceptor-Tuned Metal-Free Organic Dye Molecules for DSSCs7Halides (Cl, F, and Br) encapsulated Ga12As12 nanocages used to improve the cell voltage for enhanced battery performance54DFT/TDDFT in silico design of ullazine-derived D–π–A–π–A dye photosensitiser10Tailoring the solar cell efficiency of Y-series based non-fullerene acceptors through end cap modification12A 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 compounds1Engineering promising A-π-D type molecules for efficient organic-based material solar cells3Synthesis, 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 Drug25Virtual screening of efficient building blocks and designing of new polymers for organic solar cells12Molecular Screening of Different π-Linker-Based Organic Dyes for Optoelectronic Applications: Quantum Chemical Study8Improving the efficiency of dye-sensitized solar cells based on BODIPY dye and its analogous: The synergistic effect of benzo fusion and phenyl substitution14Doping superalkalis on chlorine substituted coronene: Interactive design computation of new NLO materials for optoelectronics13Designing of novel organic semiconductors materials for organic solar cells: A machine learning assisted proficient pipeline15Hopping transport in triphenylamine and indoline based semiconductors in the context of dye sensitized solar cells: A DFT Study7Multidimensional modelling and designing of efficient small molecule acceptors for organic solar cells4RETRACTED:Exploring the intermolecular interactions in carbon disulfide dimer: An ab initio study using an improved Lennard–Jones potential energy surface for physical insights0Charge transport through molecular ensembles: Triphenylamine-based organic dyes16Designing of symmetric and asymmetric small molecule acceptors for organic solar cells: A farmwork based on Machine learning, virtual screening and structural analysis35Designing of near-IR organic semiconductors for photodetectors: Machine learning and data mining assisted efficient pipeline15Impact 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 investigation36Rational polymer design for organic solar cells through similarity index-based data mining5Performance prediction of polymer-fullerene organic solar cells and data mining-assisted designing of new polymers5Benzodithiophene-based Acceptor-Donor-Acceptor-type compounds for highly efficient organic photovoltaic cells21Predicting benzodithiophene based donor materials with enhanced 19.09% PCE, open-circuit voltage and optoelectronic attributes for solar cell applications: Photochemical insights from DFT60An efficient framework to design near-IR monomers for polymer solar cells with the help of machine learning, virtual screening and chemical space visualization9Search of electron-rich and electron-deficient building blocks through data mining and library generation for the designing of polymers for organic solar cells8Screening and designing of a large chemical space of organic semiconductors for photodetectors7Chemical similarity-based design of materials for organic solar cells: Visualizing the generated chemical space of polymers47Machine learning assisted prediction of band gaps and designing of new polymers for photodetectors: A complete pipeline19Machine learning-assisted chemical space generation of small molecule organic semiconductors for efficient photodetectors6Machine learning assisted designing of non-fullerene electron acceptors: A quest for lower exciton binding energy9BODIPY-Based Macrostructures: A Design Strategy toward Enhancing the Efficiency of Dye-Sensitized Solar Cells11Substituting effect with end-capped groups on the photoelectric properties of non-fullerene acceptors for all-polymer solar cell4Solvent-Mediated Rate Deceleration of Diels–Alder Reactions for Enhanced Selectivity: Quantum Mechanical Insights0Fine structural tuning of diphenylaniline-based dyes for designing semiconductors relevant to dye-sensitized solar cells12Machine learning assisted designing of polymers with lower reorganization energies for the possible use as donor and acceptors for organic solar cells7External electric field control of charge transport in Y-shaped and linear non-fullerene acceptors0Selenium-Substituted Nonfused Ring Acceptors: Theoretical Insights into Optoelectronic Properties via Noncovalent Interaction Engineering1Acridine as a π-bridge in d-π-D architectures: Integrated experimental and computational mapping of donor-dependent frontier orbital landscapes0

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