scholarly journals Photophysical Properties of the PVK-MEH-PPV/PCBM Composite for Organic Solar Cells Application: Synthesis, Characterization and Computational Study

Polymers ◽  
2021 ◽  
Vol 13 (17) ◽  
pp. 2902
Author(s):  
Faten Abbassi ◽  
Mohamed Mbarek ◽  
Maha Almoneef ◽  
Kamel Alimi
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Computational Study ◽  
Photophysical Properties ◽  
Chemical Properties ◽  
Acid Methyl Ester ◽  
Time Resolved ◽  
Donor And Acceptor

The physical and chemical properties of a new organic composite including PVK-MEH-PPV bi-block copolymer and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) were recorded. The functionalization and the charge transfer that occurs between donor and acceptor were examined and computed. In fact, the stationary and time-resolved photoluminescence properties were used to examine the effect of the PCBM on the optical properties of the PVK-MEH-PPV matrix. The photoluminescence quenching accompanied by faster PL decay confirmed the charge transfer and interaction process. The electrical and optoelectronic properties and the charge carriers’ injection in the resulting composite were examined. The experimental conclusion was corroborated and confirmed by a calculation based on density functional theory (DFT). Hence, the combination of experimental and theoretical results indicated that the result composite can be applied as an active layer for organic solar cells.

Exploring the Effect of Electron Withdrawing Groups on Optoelectronic Properties of Pyrazole Derivatives as Efficient Donor and Acceptor Materials for Photovoltaic Devices

2019 ◽  
Vol 233 (11) ◽  
pp. 1625-1644 ◽  
Author(s):  
Ahmad Irfan ◽  
Mehboobali Pannipara ◽  
Abdullah G. Al-Sehemi ◽  
Muhammad Waseem Mumtaz ◽  
Mohammed A. Assiri ◽  
...  
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Acid Methyl Ester ◽  
Good Choice ◽  
Band Alignment ◽  
Photovoltaic Devices ◽  
Photovoltaic Properties ◽  
Donor And Acceptor

Abstract Multifunctional pyrazole derivative, i.e. 3-amino-1-(5-hydroxy-3-methyl-1H-pyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile (PBCC) has been synthesized and characterized. To shed light on various properties of interests, the ground state geometry was optimized by adopting Density Functional Theory (PBE/TZ2P). The effect of different functionals on the absorption wavelengths was studied by using Time-Domain DFT (TDDFT), e.g. GGA functional PBE, hybrid functionals B3LYP and PBE0, rang separated functionals CAM-B3LYP, LCY-PBE and CAMY-B3LYP, Dispersion Corrections PBE-D3 and B3LYP-D3. Among all these functionals PBE and PBE-D3 were found to be good choices which reproduced the absorption spectra of the PBCC. With the aim to enhance the electro-optical, charge transfer and photovoltaic properties, five new derivatives were designed by di-substituting the –F, –Cl, –Br, –COOH and –CN at benzochromene moiety. The electron injection barrier, band gap alignment and related calculated photovoltaic parameters revealed that PBCC and its newly designed derivatives would be proficient to be used in photovoltaic devices. These compounds can be used as donor materials in dye-sensitized solar cells (DSSCs) with favorable type-II band alignment. Moreover, PBCC and most of its derivatives might also be good choice as efficient acceptors with poly(dithieno[3,2-b:2,3-d]pyrrole thiophene) (PDTPr-T) and donor materials with Phenyl-C61-butyric acid methyl ester (PC61BM) in organic solar cells.

Low Band-Gap Materials for Solar Cells

2021 ◽  
pp. 176-235
Keyword(s):  
Solar Cells ◽  
Band Gap ◽  
Organic Solar Cells ◽  
Charge Separation ◽  
Chemical Properties ◽  
Low Energy ◽  
Practical Applications ◽  
Film Forming ◽  
Donor And Acceptor ◽  
Induced Charge

Organic solar cells (OSCs) are discussed at length in terms of its performance leading to the generation of electricity. The key materials required for OSCs are the small organic molecules having donor and acceptor with suitable light absorption and electro-chemical properties of low energy band gap. Various structural scaffolds are highlighted with their structural design leading to film forming in an orderly manner and this morphology of film having a pivotal role in photo-induced charge separation, migration and collection at an electrode. Present day research informs that OSCs involving non fullerene based donors and acceptors are functioning with high photo conversion efficiency [PCE] of >17% and are promising candidates for practical applications.

scholarly journals Dissociation of Charge Transfer States and Carrier Separation in Bilayer Organic Solar Cells: A Time-Resolved Electroabsorption Spectroscopy Study

2015 ◽  
Vol 137 (25) ◽  
pp. 8192-8198 ◽  
Author(s):  
Andrius Devižis ◽  
Jelissa De Jonghe-Risse ◽  
Roland Hany ◽  
Frank Nüesch ◽  
Sandra Jenatsch ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Organic Solar Cells ◽  
Spectroscopy Study ◽  
Time Resolved ◽  
Electroabsorption Spectroscopy ◽  
Carrier Separation

scholarly journals Long-lived and disorder-free charge transfer states enable endothermic charge separation in efficient non-fullerene organic solar cells

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Ture F. Hinrichsen ◽  
Christopher C. S. Chan ◽  
Chao Ma ◽  
David Paleček ◽  
Alexander Gillett ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Organic Solar Cells ◽  
Charge Separation ◽  
Free Charge ◽  
Charge Generation ◽  
Time Resolved ◽  
Thermodynamic Conditions ◽  
Donor Acceptor ◽  
Interfacial Charge

Abstract Organic solar cells based on non-fullerene acceptors can show high charge generation yields despite near-zero donor–acceptor energy offsets to drive charge separation and overcome the mutual Coulomb attraction between electron and hole. Here, we use time-resolved optical spectroscopy to show that free charges in these systems are generated by thermally activated dissociation of interfacial charge-transfer states that occurs over hundreds of picoseconds at room temperature, three orders of magnitude slower than comparable fullerene-based systems. Upon free electron–hole encounters at later times, both charge-transfer states and emissive excitons are regenerated, thus setting up an equilibrium between excitons, charge-transfer states and free charges. Our results suggest that the formation of long-lived and disorder-free charge-transfer states in these systems enables them to operate closely to quasi-thermodynamic conditions with no requirement for energy offsets to drive interfacial charge separation and achieve suppressed non-radiative recombination.

Tuning of optoelectronic properties of triphenylamines-based donor materials for organic solar cells

2019 ◽  
Vol 18 (07) ◽  
pp. 1950036
Author(s):  
Maria Naeem ◽  
Sobia Jabeen ◽  
Rasheed Ahmad Khera ◽  
Usama Mubashar ◽  
Javed Iqbal
Keyword(s):  
Solar Cells ◽  
Acrylic Acid ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Acid Methyl Ester ◽  
Reorganization Energy ◽  
Optoelectronic Properties ◽  
Functional Theory ◽  
Acid Methyl ◽  
Donor Moiety

In the present study, four molecules have been designed by substituting various acceptor moieties around the triphenylamine donor moiety like 2-cyano acrylic acid (R), 2-methylene malonitrile (M1), 2-cyano acrylic acid methyl ester(M2), 2-(2-methylene-3-oxo-indan-1-ylidene)-malonitrile (M3), 2-(6,7-difluoro-2-methylene-3-oxo-indan-1-ylidene)-malonitrile (M4), respectively. CAM-B3LYP/6-31G (d, p) level of theory by using density functional theory (DFT) has been used for the investigation of optoelectronic properties of four new triphenylamine (TPA)-based donor materials (M1–M4) for organic solar cells. In comparison with the recently reported reference molecule, the optoelectronic properties of designed molecules were evaluated. M4 showed absorption maxima at 520[Formula: see text]nm due to extended conjugation with bridged thiophene group. Results of reorganization energy calculations also favor M4 exhibiting highest transfer rate of hole as depicted from its low reorganization energy of hole ([Formula: see text].

Time-resolved spectroscopy of charge transfer phenomena in organic solar cells

2015 ◽  
Author(s):  
Marina Gerhard ◽  
Andreas Arndt ◽  
Aina Quintilla ◽  
Arash Rahimi-Iman ◽  
Uli Lemmer ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Organic Solar Cells ◽  
Time Resolved ◽  
Time Resolved Spectroscopy

Design and characteration of planar star-shaped oligomer electron donors for organic solar cells: a DFT study

2015 ◽  
Vol 93 (11) ◽  
pp. 1181-1190 ◽  
Author(s):  
Dongmei Wang ◽  
Zhiyuan Geng
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Charge Transfer ◽  
Energy Level ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Short Circuit ◽  
Frontier Molecular Orbital ◽  
Orbital Energy ◽  
Functional Theory

To seek high-performance oligomer donor materials used in organic solar cells, four star-shaped molecules with a planar donor core derived from the recent reported molecule 3T-P-DPP (phenyl-1,3,5-trithienyl-diketopyrrolopyrrole) were designed. The molecular properties affecting the cell performance, such as structural characteristics, frontier molecular orbital energy level, absorption spectra, exciton character, and charge transfer/transport, were investigated by means of the density functional theory and time-dependent density functional theory methods. Comparative analysis showed that the new designed molecule 3 with a TTT (2,4,6-tri(thiophen-2-yl)-1,3,5-triazine) core has better planarity, a lower HOMO energy level, and a higher absorption efficiency, as well as more favorable exciton dissociation and charge transfer than the others, potentially improving the open-circuit voltage and short-circuit current density. Consequently, 3 maybe superior to 3T-P-DPP and may act as a promising donor material candidate for organic solar cells.

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

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Muhammad Khalid ◽  
Momina ◽  
Muhammad Imran ◽  
Muhammad Fayyaz ur Rehman ◽  
Ataualpa Albert Carmo Braga ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Charge Transfer ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Energy Gap ◽  
Molecular Engineering ◽  
Frontier Molecular Orbital ◽  
Functional Theory ◽  
Acceptor Molecules

AbstractConsidering the increased demand and potential of photovoltaic devices in clean, renewable electrical and hi-tech applications, non-fullerene acceptor (NFA) chromophores have gained significant attention. Herein, six novel NFA molecules IBRD1–IBRD6 have been designed by structural modification of the terminal moieties from experimentally synthesized A2-A1-D-A1-A2 architecture IBR for better integration in organic solar cells (OSCs). To exploit the electronic, photophysical and photovoltaic behavior, density functional theory/time dependent-density functional theory (DFT/TD-DFT) computations were performed at M06/6-311G(d,p) functional. The geometry, electrical and optical properties of the designed acceptor molecules were compared with reported IBR architecture. Interestingly, a reduction in bandgap (2.528–2.126 eV), with a broader absorption spectrum, was studied in IBR derivatives (2.734 eV). Additionally, frontier molecular orbital findings revealed an excellent transfer of charge from donor to terminal acceptors and the central indenoindene-core was considered responsible for the charge transfer. Among all the chromophores, IBRD3 manifested the lowest energy gap (2.126 eV) with higher λmax at 734 and 745 nm in gaseous phase and solvent (chloroform), respectively due to the strong electron-withdrawing effect of five end-capped cyano groups present on the terminal acceptor. The transition density matrix map revealed an excellent charge transfer from donor to terminal acceptors. Further, to investigate the charge transfer and open-circuit voltage (Voc), PBDBT donor polymer was blended with acceptor chromophores, and a significant Voc (0.696–1.854 V) was observed. Intriguingly, all compounds exhibited lower reorganization and binding energy with a higher exciton dissociation in an excited state. This investigation indicates that these designed chromophores can serve as excellent electron acceptor molecules in organic solar cells (OSCs) that make them attractive candidates for the development of scalable and inexpensive optoelectronic devices.

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