scholarly journals Theoretical modeling of Ring-Locked S-shaped acceptor molecules for High-Performance Organic Solar Cells

2021 ◽  
Author(s):  
Malik Muhammad Asif Iqbal ◽  
Muhammad Mehboob ◽  
Dr. Riaz Hussain ◽  
Talha Hassan ◽  
Muhammad Ramzan Saeed Ashraf Janjua
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
High Performance ◽  
Density Functional ◽  
Transition Density ◽  
Reorganization Energy ◽  
Open Circuit ◽  
Matrix Analysis ◽  
Conversion Efficiencies ◽  
Acceptor Molecules

The introduction of a bridge element to covalently ring-lock the neighboring aryl or heteroaryl groups connected by a single bond has led to a variety of fascinating multifused ladder-type structures. Here, we have designed a new series of 2H-pyran containing tetracyclic dithienocyclopentapyran compounds (MMA1 to MMA3). Long conjugation at end-capped of designed systems enhances the power conversion efficiencies of non-fullerene-containing organic solar cells. Different geometric parameters of designed systems have been examined through density functional theory and time-dependent density function theory. Designed molecules expressed high absorption maxima values with a reduced energy bandgap. Open circuit voltage along with transition density matrix analysis recommended that charge transfer occurs from lower energy orbitals to higher energy orbitals. Reorganization energy analysis also suggested high charge mobility occurs from donor polymer to acceptor molecules. Results of all parameters advocated that designed molecules are potential candidates for high-performance organic solar cells.

scholarly journals Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Muhammad Khalid ◽  
Muhammad Usman Khan ◽  
Saeed Ahmed ◽  
Zahid Shafiq ◽  
Mohammed Mujahid Alam ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Reorganization Energy ◽  
Energy Difference ◽  
Open Circuit ◽  
Frontier Molecular Orbital ◽  
Functional Theory ◽  
Td Dft

AbstractNon-fullerene based organic compounds are considered promising materials for the fabrication of modern photovoltaic materials. Non-fullerene-based organic solar cells comprise of good photochemical and thermal stability along with longer device lifetimes as compared to fullerene-based compounds. Five new non-fullerene donor molecules were designed keeping in view the excellent donor properties of 3-bis(4-(2-ethylhexyl)-thiophen-2-yl)-5,7-bis(2ethylhexyl) benzo[1,2-:4,5-c′]-dithiophene-4,8-dione thiophene-alkoxy benzene-thiophene indenedione (BDD-IN) by end-capped modifications. Photovoltaic and electronic characteristics of studied molecules were determined by employing density functional theory (DFT) and time dependent density functional theory (TD-DFT). Subsequently, obtained results were compared with the reference molecule BDD-IN. The designed molecules presented lower energy difference (ΔΕ) in the range of 2.17–2.39 eV in comparison to BDD-IN (= 2.72 eV). Moreover, insight from the frontier molecular orbital (FMO) analysis disclosed that central acceptors are responsible for the charge transformation. The designed molecules were found with higher λmax values and lower transition energies than BDD-IN molecule due to stronger end-capped acceptors. Open circuit voltage (Voc) was observed in the higher range (1.54–1.78 V) in accordance with HOMOdonor–LUMOPC61BM by designed compounds when compared with BDD-IN (1.28 V). Similarly, lower reorganization energy values were exhibited by the designed compounds in the range of λe(0.00285–0.00370 Eh) and λh(0.00847–0.00802 Eh) than BDD-IN [λe(0.00700 Eh) and λh(0.00889 Eh)]. These measurements show that the designed compounds are promising candidates for incorporation into solar cell devices, which would benefit from better hole and electron mobility.

High-performance wide-bandgap copolymers with dithieno[3,2-b:2′,3′-d]pyridin-5(4H)-one units

2019 ◽  
Vol 3 (3) ◽  
pp. 399-402 ◽  
Author(s):  
Yaxin Gao ◽  
Dan Li ◽  
Zuo Xiao ◽  
Xin Qian ◽  
Junliang Yang ◽  
...  
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
High Performance ◽  
Power Conversion ◽  
Wide Bandgap ◽  
Open Circuit ◽  
Conversion Efficiencies ◽  
Open Circuit Voltages

Dithieno[3,2-b:2′,3′-d]pyridin-5(4H)-one-based wide-bandgap copolymers gave high open-circuit voltages and decent power conversion efficiencies in nonfullerene organic solar cells.

scholarly journals Efficient Molecular Modelling of Butterfly-Shaped Hole Transport Materials With Remarkable Photovoltaic Properties For High-Performance Organic Solar Cells

2021 ◽  
Author(s):  
Muhammad Yasir Mehboob ◽  
Muhammad Adnan ◽  
Riaz Hussain ◽  
Zobia Irshad
Keyword(s):  
Solar Cells ◽  
Density Of States ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Transition Density ◽  
Open Circuit ◽  
Hole Transport ◽  
Excitation Energies ◽  
Strong Electron ◽  
Photovoltaic Properties

Abstract Currently, organic solar cells (OSCs) with non-fullerene electron acceptors offer the highest efficiencies among all reported OSCs. To further improve the efficiencies and stabilities of fullerene-free organic solar cells, end-capped acceptor variations is built with strong electron withdrawing groups. In this report, we have theoretically calculated five new butterfly-shaped fullerene-free acceptors (FD1-FD6) by making end-capped modifications on reference molecule (R) with the purpose to study the improvement in photophysical, opto-electronic, and photo-voltaic properties of newly designed molecules by employing density functional theory (DFT) and time dependent (TD-DFT). Besides, some properties like position of frontier molecular orbitals (FMOs), excitation and binding energy, hole-electron overlap, density of states, overlap density of states, molecular electrostatic potential, open circuit voltage, transition density matrix, and reorganizational energy of electron and hole are also considered and associated with experimentally synthesized reference compound. All calculated molecules displayed a good red-shifting with high charge mobility of electrons among low binding and excitation energies as opposed to reference molecule. Furthermore, all designed molecules (FD1-FD6) and the reference R shows narrow band-gap along-with great charge shifting capability. This theoretical framework proves that end-capped acceptors variation is a modest and effective strategy to accomplish the desirable opto-electronic properties. Therefore, FD1-FD6 are suggested to experimentalist for out-looking future developments to fabricate highly efficient solar cells devices.

Recent advances, challenges and prospects in ternary organic solar cells

Nanoscale ◽  
2021 ◽  
Author(s):  
Congcong Zhao ◽  
Jiuxing Wang ◽  
Xuanyi Zhao ◽  
Zhonglin Du ◽  
Renqiang Yang ◽  
...  
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
High Performance ◽  
Power Conversion ◽  
The Past ◽  
Recent Advances ◽  
Conversion Efficiencies

The past decade has seen a tremendous development of organic solar cells (OSCs). To date, the high-performance OSCs have boosted the power conversion efficiencies (PCEs) over 17%, showing bright prospects...

Ternary organic solar cells: using molecular donor or acceptor third components to increase open circuit voltage

2019 ◽  
Vol 43 (26) ◽  
pp. 10442-10448 ◽  
Author(s):  
Sergey V. Dayneko ◽  
Arthur D. Hendsbee ◽  
Jonathan R. Cann ◽  
Clément Cabanetos ◽  
Gregory C. Welch
Keyword(s):  
Solar Cells ◽  
Organic Photovoltaics ◽  
Organic Solar Cells ◽  
Open Circuit Voltage ◽  
Power Conversion ◽  
Open Circuit ◽  
Molecular Semiconductors ◽  
Conversion Efficiencies ◽  
Open Circuit Voltages

The addition of donor or acceptor type molecular semiconductors to PBDB-T:PC60BM based organic photovoltaics leads to increases in open circuit-voltages and overall power conversion efficiencies.

scholarly journals High-Performance Ternary Organic Solar Cells Enabled by Combining Fullerene and Nonfullerene Electron Acceptors

2019 ◽  
Vol 01 (01) ◽  
pp. 030-037 ◽  
Author(s):  
Jianyun Zhang ◽  
Wenrui Liu ◽  
Shengjie Xu ◽  
Xiaozhang Zhu
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
High Performance ◽  
Power Conversion ◽  
Wide Bandgap ◽  
The Third ◽  
Bimolecular Recombination ◽  
Conversion Efficiencies ◽  
Wide Bandgap Polymer ◽  
Nonfullerene Acceptor

Recently, by elaborately designing nonfullerene acceptors and selecting suitable polymer donors great progresses have been made towards binary organic solar cells (OSCs) with power conversion efficiencies (PCEs) over 15%. Ternary organic photovoltaics by introducing a third component into the host binary system is recognized to be highly effective to elevate the performance through extending the light absorption, manipulating the recombination behavior of the carriers, and improving the morphology of the active layer. In this work, we synthesized a new electron-acceptor ZITI-4F matching it with the wide-bandgap polymer donor PBDB-T The PBDB-T:ZITI-4F-based OSC showed a high PCE of 12.33%. After introducing 40% of PC71BM as the third component, the ternary device achieved an improved PCE of 13.40% with simultaneously improved photovoltaic parameters. The higher performance of the ternary device can be attributed to the improved and more balanced charge mobility, reduced bimolecular recombination, and more favorable morphology. These results indicate that the cooperation of a fullerene-based acceptor and a nonfullerene acceptor to fabricate ternary OSCs is an effective approach to optimizing morphology and therefore to increase the performance of OSCs.

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].

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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