Designing and computational investigation of acceptor for dye-sensitized solar cell and nonlinear optical properties DOI
Priya Singh, Pramod Kumar, Rajneesh Kumar

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1240, P. 114840 - 114840

Published: Aug. 28, 2024

Language: Английский

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 DOI Creative Commons

Tanzeela Noor,

Muhammad Waqas, Mohamed Shaban

et al.

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

Citations

18
A review of interface engineering characteristics for high performance perovskite solar cells DOI Creative Commons
George G. Njema, Joshua K. Kibet,

Silas M. Ngari

et al.

Deleted Journal, Journal Year: 2024, Volume and Issue: 2, P. 100005 - 100005

Published: April 25, 2024

Language: Английский

Citations

18
Exploring the Impact of Structural Modifications of Phenothiazine-Based Novel Compounds for Organic Solar Cells: DFT Investigations DOI Open Access
Walid Taouali, Amel Azazi, Rym Hassani

et al.

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

Citations

5
Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells DOI

Sonia Sadiq,

Rasheed Ahmad Khera, Ahmed M. Tawfeek

et al.

Journal of Physical Organic Chemistry, Journal Year: 2024, Volume and Issue: 37(6)

Published: March 14, 2024

Abstract The field of organic solar cells has witnessed notable advancements in the past few years, mostly due to development novel materials for active layer. current investigations reveal potential nine previously unexplored molecules ( TP1–TP9 ) designed by end group modification TPT4F molecule. These were investigated at MPW1PW91/6‐31G (d, p) with DFT and TD‐DFT approach study various photovoltaic geometrical parameters. results obtained through computations indicated improvement terminal shifted absorption maximum towards longer wavelength UV‐visible region. Highly conjugated modified acceptors reduced band gap. lower excitation energies increased rate charge transfer. showed improved excited state lifetime comparison reference. open circuit voltage was determined using PTB7 polymer, which exhibited a noticeable improvement, especially TP1 (1.70 eV), TP3 (1.75 TP4 (1.68 TP6 (1.85 TP7 eV) when compared reference (1.59 eV). Moreover, transfer complex performed analyzing concentration over molecular orbitals, that is, HOMO LUMO. All preceding targeted achieve high‐efficiency altered can be considered effective candidates tackle future energy problems.

Language: Английский

Citations

13
Engineering of asymmetric A1-D1-A2-D2-A1 type non-fullerene acceptors of 4T2CSi–4F derivatives to enhance photovoltaic properties: A DFT study DOI

Usama Saeed,

R. Bousbih,

Ahmed Mahal

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2024, Volume and Issue: 192, P. 112094 - 112094

Published: May 10, 2024

Language: Английский

Citations

9
Structural modification of A-C-A configured X–PCIC acceptor molecule for efficient photovoltaic properties with low energy loss in organic solar cells DOI
Mariam Ishtiaq, Mohammad Salim Akhter, Muhammad Waqas

et al.

Journal of Molecular Graphics and Modelling, Journal Year: 2024, Volume and Issue: 129, P. 108722 - 108722

Published: Feb. 7, 2024

Language: Английский

Citations

7
Engineering of the Central Core on DBD-Based Materials with Improved Power-Conversion Efficiency by Using the DFT Approach DOI Creative Commons

Atiqa Zulfiqar,

Mohammad Salim Akhter, Muhammad Waqas

et al.

ACS Omega, Journal Year: 2024, Volume and Issue: 9(27), P. 29205 - 29225

Published: March 18, 2024

Developing proficient organic solar cells with improved optoelectronic properties is still a matter of concern. In the current study, an aspiration to boost and proficiency cells, seven new small-molecule acceptors (Db1–Db7) are presented by altering central core reference molecule (DBD-4F). The aspects DBD-4F Db1–Db7 molecules were explored using density functional theory (DFT) approach, solvent-state calculations assessed utilizing TD-SCF simulations. It was noted that improvement in photovoltaic features achieved designing these molecules. results revealed bathochromic shift absorption maxima (λmax) designed reaching up 776 nm compared 736 DBD-4F. Similarly, narrow band gap, low excitation energy, reduced binding energy also observed newly developed comparison pre-existing molecule. Performance can be indicated high light-harvesting efficiency (LHE) (ranging from 0.9992 0.9996 eV) having 0.9991 eV LHE. Db4 Db5 exhibited surprisingly open-circuit voltage (VOC) values 1.64 1.67 fill factor 0.9198 0.9210, respectively. Consequently, considered future for practical use manufacturing OSCs attributes.

Language: Английский

Citations

7
Enhancing hydrogen sulphide removal efficiency: A DFT study on selected functionalized graphene-based materials DOI Creative Commons
Toyese Oyegoke, Adnan Aliyu,

Maryann I. Uzochuwu

et al.

Carbon Trends, Journal Year: 2024, Volume and Issue: 15, P. 100362 - 100362

Published: May 14, 2024

In response to the escalating demand for cleaner energy sources, this study investigates potential of carefully selected functionalized graphene-based materials enhancing hydrogen sulphide (H2S) removal in fuel streams, utilizing semi-empirical and density functional theory (DFT) calculations molecular-level insights. A particular focus is placed on aliphatic methyl (-CH), alcohol (-COH), carboxylate (-COO), carbonyl (-CO), acid (-COOH) -functionalized graphene, aiming bridge gaps between desulphurization methods graphene applications, specifically targeting H2S removal. Through extensive computational analyses, research unravels intricate interactions chosen sulfur compounds like H2S, emphasizing mechanisms contributing improved efficiency. Our study's analysis highlights superior performance (-COO)-functionalized mainly through dissociative adsorption mechanisms. The systematically evaluates influence groups activity, significance dissociation. Overall, advances strategies underscores sustainable solutions.

Language: Английский

Citations

7
End-capped engineering of Quinoxaline core-based non-fullerene acceptor materials with improved power conversion efficiency DOI
Sajjad Ali, Mohammad Salim Akhter, Muhammad Waqas

et al.

Journal of Molecular Graphics and Modelling, Journal Year: 2023, Volume and Issue: 127, P. 108699 - 108699

Published: Dec. 23, 2023

Language: Английский

Citations

15
Rational designing of phenothiazine dioxide based hole transporting materials for efficient perovskite solar cells DOI

Muhammad Hanan,

Umair,

Ahmed Mahal

et al.

Solar Energy, Journal Year: 2024, Volume and Issue: 272, P. 112484 - 112484

Published: March 26, 2024

Language: Английский

Citations

5