Facile synthesis of strontium selenide supported copper sulfide hybrid nanosheets as an efficient electrode for high-performance OER

Journal of the Korean Ceramic Society, Journal Year: 2024, Volume and Issue: 61(3), P. 469 - 481

Published: Feb. 22, 2024

Language: Английский

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Exploring the Impact of Structural Modifications of Phenothiazine-Based Novel Compounds for Organic Solar Cells: DFT Investigations

Polymers, Journal Year: 2025, Volume and Issue: 17(1), P. 115 - 115

Published: Jan. 5, 2025

This paper explores a novel group of D-π-A configurations that has been specifically created for organic solar cell applications. In these material compounds, the phenothiazine, furan, and two derivatives thienyl-fused IC act as donor, π-conjugated spacer, end-group acceptors, respectively. We assess impact substituents by introducing bromine atoms at potential substitution sites on each acceptor (EG1 EG2). With donor π-bridge held constant, we have employed density functional theory time-dependent DFT simulations to explore photophysical optoelectronic properties tailored compounds (M1–M6). demonstrated how structural modifications influence materials cells. Moreover, all proposed exhibit greater Voc exceeding 1.5 V, suitable HOMO-LUMO energy gap (2.14–2.30 eV), higher dipole moments (9.23–10.90 D). Various decisive key factors are crucial exploring compounds—frontier molecular orbitals, transition matrix, electrostatic potential, open-circuit voltage, maximum absorption, reduced gradient, charge transfer length (Dindex)—were also explored. Our analysis delivers profound insights into design principles optimizing performance applications based halogenated compounds.

Language: Английский

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End-cap modeling on the thienyl-substituted benzodithiophene trimer-based donor molecule for achieving higher photovoltaic performance

Journal of Molecular Graphics and Modelling, Journal Year: 2023, Volume and Issue: 124, P. 108550 - 108550

Published: June 13, 2023

Language: Английский

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A DFT study for improving the photovoltaic performance of organic solar cells by designing symmetric non-fullerene acceptors by quantum chemical modification on pre-existed LC81 molecule

Journal of Molecular Graphics and Modelling, Journal Year: 2023, Volume and Issue: 125, P. 108613 - 108613

Published: Aug. 25, 2023

Language: Английский

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High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

ACS Omega, Journal Year: 2023, Volume and Issue: 8(45), P. 42492 - 42510

Published: Nov. 1, 2023

In the current study, six nonfullerene small acceptor molecules were designed by end-group modification of terminal acceptors. Density functional theory calculations all performed, and optoelectronic properties computed employing different functionals. Every constructed molecule has a significant bathochromic shift in maximum absorption value (λmax) except AM6. AM1-AM4 represented narrow band gap (Eg) low excitation energy values. The AM6 have higher electron mobility. Comparing AM2 to reference reveals that hole mobilities. Compared molecule, compounds excellent light harvesting efficiency values compared AM1 AM2. natural transition orbital investigation showed AM5 had electronic transitions. open-circuit voltage (Voc) calculated combining with PTB7-Th. findings, it is concluded can be further developed for organic solar cells (OSCs) superior photovoltaic abilities.

Language: Английский

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Exploring the Electronic, Optical, and Charge Transfer Properties of A-D-A-Type IDTV-ThIC-Based Molecules To Enhance Photovoltaic Performance of Organic Solar Cells

ACS Omega, Journal Year: 2023, Volume and Issue: 8(48), P. 45384 - 45404

Published: Nov. 22, 2023

Improving the charge mobility and optoelectronic properties of indacenodithiophene-based small molecule acceptors is a key challenge to improving overall efficiency. In this current research, seven newly designed molecules (DT1-DT7) comprising core are presented tune energy levels, enhance mobility, improve photovoltaic performance IDTV-ThIC via density functional theory. All were by end-capped modification substituting terminal with strong electron-withdrawing moieties. Among all examined structures, DT1 has proved itself superior in multiple aspects, including higher λmax chloroform (787 nm) gaseous phase (727 nm), narrow band gap (2.16 eV), electron affinity (3.31 least excitation (1.57 improved due low reorganization excited state lifetime (2.37 ns) when compared reference (IDTV-ThIC) other molecules. DT5 also showed remarkable improvement different parameters, such as lowest exciton binding (0.41 leading easier moveability. The open-circuit voltage DT4 makes them proficient exhibiting transfer phenomenon. enlightened outcomes these can pave new route develop efficient organic solar cell devices using molecules, especially DT1, DT4, DT5.

Language: Английский

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Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high V_OC and improved charge mobility towards enhanced photovoltaic applications

RSC Advances, Journal Year: 2023, Volume and Issue: 13(37), P. 26050 - 26068

Published: Jan. 1, 2023

In this quantum chemical approach, we studied the effect of inserting various π-linkers to reveal photovoltaic properties SJ-IC. Results showed that newly proposed molecules outperformed reference SJ-IC in context properties.

Language: Английский

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A computational insight into enhancement of photovoltaic properties of non-fullerene acceptors by end-group modulations in the structural framework of INPIC molecule

Journal of Molecular Graphics and Modelling, Journal Year: 2023, Volume and Issue: 126, P. 108664 - 108664

Published: Nov. 2, 2023

Language: Английский

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Approach toward Low Energy Loss in Symmetrical Nonfullerene Acceptor Molecules Inspired by Insertion of Different π-Spacers for Developing Efficient Organic Solar Cells

ACS Omega, Journal Year: 2023, Volume and Issue: 8(46), P. 43792 - 43812

Published: Nov. 10, 2023

In this quantum approach, by adding bridge/π-spacer fragments between the donor and acceptor parts of a newly constructed DF-PCIC (A-D-A type) molecule, it is aim to improve photovoltaic characteristics organic solar cells (OSCs). After π-spacer insertion into reference molecule (DF-R), six new molecules (DF-M1 DF-M6) were designed. The optoelectronic attributes inspected theoretically calculated using MPW1PW91/6-31G(d,p) level theory. All proposed possessed lower band gap (Eg), higher value absorption, reorganization energy, greater dipole moment, energies excitations than DF-R molecule. frontier molecular orbital study proclaimed that DF-M1 has lowest 1.62 eV in comparison 2.41 DF-R. Absorption properties represented DF-M2 show highest absorption values up 1006 1004 nm, respectively, near-infrared region. Regarding λe (0.0683896 eV) λh (0.1566471 eV). DF-M5 manifested moments with 5.514665 7.143434 D, respectively. open circuit voltage (VOC) all acceptors was J61, complex. DF-M4 DF-M6 showed VOC fill factor Based on given results, supposed presented might prove themselves be better thus great interest experimentalists. Thus, they are suggested used develop proficient OSC devices improved prospects near future.

Language: Английский

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Designing 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 Cells

ACS Omega, Journal Year: 2024, Volume and Issue: 9(6), P. 6403 - 6422

Published: Feb. 2, 2024

Nonfullerene-based organic solar cells can be utilized as favorable photovoltaic and optoelectronic devices due to their enhanced life span efficiency. In this research, seven new molecules were designed improve the working efficiency of by utilizing a terminal acceptor modification approach. The perceived A2–D–A1–D–A2 configuration-based possess lower band gap ranging from 1.95 2.21 eV compared pre-existing reference molecule (RW), which has 2.23 eV. modified also exhibit higher λmax values 672 768 nm in gaseous 715–839 solvent phases, respectively, (RW) molecule, at 673 719 gas chloroform medium, respectively. ground state geometries, molecular planarity parameter, deviation plane analyzed study all molecules. natural transition orbitals, density state, electrostatic potential, noncovalent interactions, frontier matrix analysis studied executed validate properties these Improved charge mobilities dipole moments observed, newly possessed internal reorganization energies. open circuit voltage (Voc) W4, W5, W6, W7 among was improved molecule. These results elaborate on superiority novel-designed over potential blocks for better cell applications.

Language: Английский

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