scholarly journals Organic materials based on thiophene and benzothiadiazole for organic solar cells. Computational investigations

2020 ◽  
Vol 5 (1) ◽  
Author(s):  
R. Kacimi ◽  
M. Chemek ◽  
A. Azaid ◽  
M.N. Bennani ◽  
K. Alimi ◽  
...  
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
Bulk Heterojunction ◽  
Chemical Calculation ◽  
Photovoltaic Properties ◽  
Chemical Structures ◽  
Bulk Heterojunction Solar Cell ◽  
Td Dft ◽  
Electronic Parameters ◽  
Homo And Lumo

In this paper, wepresent new organics chemical structures of pendant phenyl ester-substituted thiophene and benzothiadiazole based copolymers leading to donor (D)-acceptor (A) structure-types. Geometrics and photo-physical properties of the studied chemical structure are exploited in the further ground and excited-state. Theoretically, using the DFT and TD-DFT quantum chemical calculation implanted in Gaussian09 software, geometrical and electronic parameters such as the energy of HOMO and LUMO level, the Egap= EHomo- E Lumo and focused electronic parameters of the molecules were determined. It is obvious that the studied molecules show good photovoltaic properties. Thus, studied chemical structures are blended with acceptor compounds such as fullerene and PCBM derivatives in bulk-heterojunction solar cell. Quantic chemical calculations show that the studied compound present good electronic, optical and photovoltaic properties and can be used as potential electron donors in organic solar cells Heterojunction (BHJ).

DFT Study of New Donor-π-Acceptor Materials Based on Thieno[2,3-b] Indole Candidate for Organic Solar Cells Application

2020 ◽  
Vol 1002 ◽  
pp. 221-229
Author(s):  
Faeq A. Al-Temimei ◽  
Lubna A. Alasadi ◽  
Azhar S. Alaboodi
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
Electronic Structures ◽  
Oxidation Process ◽  
Energy Gap ◽  
Energy Levels ◽  
Photovoltaic Properties ◽  
Photo Oxidation ◽  
Td Dft ◽  
Homo And Lumo

In present search, we report theoretical analysis by using DFT (TD-DFT)-B3LYP with 6-31G (d, p) level on the geometries, optoelectronic and absorption characteristics of novel a series of the donor-π-acceptor dyes. Their π-conjugated bridge is based on the thiophene, benzene, pyridine, and pyrazine, the thieno [2,3-b] indole was used as an electron donor (D) and the acid 2-cyanoacrylic was used as an electron acceptor (A) group. The theoretical information of the electronic structures such as energy levels (HOMO and LUMO) and energy gap of the molecules is based on study the dyes in organic solar cells. Consequently the energy levels, energy gap, photovoltaic properties, quantum chemical and absorption parameters of all the dyes have been computed and reported. The calculations show that the dyes under study can theoretically be good photosensitizers in DSSCs. Also, the results show that the LUMO levels of all dyes design lie over the conduction band (Ecb) of the semiconductors TiO2 (or PC70BM) likewise the HOMO levels lie under the decrease potential vitality of the (electrolytes) comparing to ability of electron transfer from the molecular dye excited state to TiO2 (or PC70BM) and chargeerenewal after photo-oxidation process, separately.

scholarly journals D-A-D structured organic molecules with diketopyrrolopyrrole acceptor unit for solution-processed organic solar cells

2014 ◽  
Vol 372 (2013) ◽  
pp. 20130009 ◽  
Author(s):  
Jing Zhang ◽  
Chang He ◽  
Zhi-Guo Zhang ◽  
Dan Deng ◽  
Maojie Zhang ◽  
...  
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
Organic Molecules ◽  
Bulk Heterojunction ◽  
Energy Levels ◽  
Orbital Energy ◽  
Broad Absorption ◽  
Photovoltaic Properties ◽  
Solution Processed ◽  
Highest Occupied Molecular Orbital

Four solution-processable D-A-D structured organic molecules with diketopyrrolopyrrole (DPP) as acceptor unit and triphenylamine (TPA) or (4-hexyl)thieno [3,2-b]thiophene (HTT) as donor unit, DPP8-TPA, DPP8-TPA-OR, DPP6-HTT and DPP8-HTT, were designed and synthesized for the application as donor materials in solution-processed organic solar cells (OSCs). The molecules show broad absorption and relatively lower highest occupied molecular orbital energy levels. Photovoltaic properties of the molecules were investigated by fabricating the bulk-heterojunction OSCs with the molecules as donor and PC 71 BM as acceptor. Power conversion efficiency of the OSC based on DPP8-HTT reached 1.5% under the illumination of AM1.5, 100 mW cm −2 .

scholarly journals An Effective D-π-A Type Donor Material Based on 4-Fluorobenzoylacetonitrile Core Unit for Bulk Heterojunction Organic Solar Cells

2021 ◽  
Vol 11 (2) ◽  
pp. 646
Author(s):  
Shabaz Alam ◽  
M. Shaheer Akhtar ◽  
Abdullah ◽  
Eun-Bi Kim ◽  
Hyung-Shik Shin ◽  
...  
Keyword(s):  
Solar Cells ◽  
Molecular Orbital ◽  
Organic Solar Cells ◽  
High Performance ◽  
Bulk Heterojunction ◽  
Energy Levels ◽  
Photovoltaic Properties ◽  
Donor Material ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

In order to develop new and effective donor materials, a planar donor-π-acceptor (D-π-A) type small organic molecule (SOM), 2-(4-fluorobenzoyl)-3-(5″-hexyl-[2,2′:5′,2″-terthiophen]-5-yl) acrylonitrile, named as H3T-4-FOP, was synthesized by the reaction of 4-fluorobenzoylacetonitrile (as acceptor unit) and hexyl terthiophene (as donor unit) derivatives. Promising optical, solubility, electronic and photovoltaic properties were observed for the H3T-4-FOP SOM. Significantly, the presence of 4-fluorobenzoylacetonitrile as an acceptor unit in H3T-4-FOP SOM tuned the optical band gap to ~2.01 eV and procured the reasonable energy levels as highest occupied molecular orbital (HOMO) of −5.27 eV and lowest unoccupied molecular orbital (LUMO) −3.26 eV. The synthesized H3T-4-FOP SOM was applied as a donor material to fabricate solution-processed bulk heterojunction organic solar cells (BHJ-OSCs) with an active layer of H3T-4-FOP: PC61BM (1:2, w/w) and was validated as having a good power conversion efficiency (PCE) of ~4.38%. Our studies clearly inspire for future designing of multifunctional groups containing the 4-fluorobenzoylacetonitrile based SOM for high performance BHJ-OSCs.

scholarly journals A-D-A-Type Oligothiophenes Containing Benzothiadiazole Terminal Units for Small Molecule Organic Solar Cells

2014 ◽  
Vol 2 (1) ◽  
Author(s):  
Simon Steinberger ◽  
Amaresh Mishra ◽  
Gisela Schulz ◽  
Christian Uhrich ◽  
Martin Pfeiffer ◽  
...  
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
Bulk Heterojunction ◽  
Power Conversion ◽  
Visible Spectrum ◽  
Photovoltaic Properties ◽  
Acceptor Group ◽  
Moderate Power ◽  
Conversion Efficiencies ◽  
Homo Lumo

AbstractThe electron-deficient, fused-heterocyclebenzo[c][1,2,5]thiadiazole (BTDA) is investigated as acceptor group in A-D-A-type oligothiophenes in order to correlate their relative acceptor strength with opto-electronic and photovoltaic properties. In this respect, two novel BDTA-capped oligothiopheneswere synthesized and characterized by optical and electrochemical measurements. They showed broad absorptions in the visible spectrum and HOMO-LUMO energies well suited for organic solar cells. The attachment of terminal BTDA acceptor units to the conjugated oligothiophene backbone resulted in a hypsochromic shift in UV-Vis absorption and larger band gap in comparison to previously reported analogous dicyanovinylene (DCV)-substituted oligothiophenes indicating that BDTA is a weaker acceptor than DCV. Vacuumprocessed m-i-p (metal-intrinsic-p-doped)-type bilayer solar cells using these co-oligomers as donor and C60 as acceptor gave moderate power conversion efficiencies of around 1.0%. Bulk-heterojunction (BHJ) solar cells prepared by solution-processing using fullerene PC61BM as acceptor generated slightly lower efficiencies of 0.9%, whichwere increased to 1.5% by using the higher fullerene PC71BM. It was found that the cell efficiencies were mostly limited by the low photocurrent densities due to moderate light absorption in the bilayer devices and low fill factors coming from inefficient charge transport in the solutionprocessed BHJ devices.

Small molecule carbazole-based diketopyrrolopyrroles with tetracyanobutadiene acceptor unit as a non-fullerene acceptor for bulk heterojunction organic solar cells

2017 ◽  
Vol 5 (7) ◽  
pp. 3311-3319 ◽  
Author(s):  
Yuvraj Patil ◽  
Rajneesh Misra ◽  
M. L. Keshtov ◽  
Ganesh D. Sharma
Keyword(s):  
Solar Cells ◽  
Small Molecule ◽  
Organic Solar Cells ◽  
Conjugated Polymer ◽  
Bulk Heterojunction ◽  
Polymer Solar Cells ◽  
Photovoltaic Properties ◽  
Highly Efficient

Herein, we investigated the photovoltaic properties of carbazole-based diketopyrrolopyrroles with tetracyanobutadiene acceptor units as highly efficient non-fullerene acceptors together with a D–A conjugated polymer, P, as a donor for polymer solar cells.

Fabrication and Characterization of Fullerene / Dibenzo-Tetrathiafulvalene Solar Cells

2011 ◽  
Vol 688 ◽  
pp. 80-84 ◽  
Author(s):  
Atsushi Suzuki ◽  
Katsuya Yano ◽  
Takeo Oku
Keyword(s):  
Electron Microscopy ◽  
Solar Cells ◽  
Organic Solar Cells ◽  
Bulk Heterojunction ◽  
Photovoltaic Performance ◽  
X Ray ◽  
Bulk Heterojunction Solar Cell ◽  
Transmission Electron ◽  
Fabrication And Characterization

Fabrication and characterization of fullerene (C60) / dibenzotetrathiafulvalene (DBTTF) solar cells were carried out. Photovoltaic and optical properties of the organic solar cells were investigated. Transmission electron microscopy, x-ray and electron diffraction confirmed that the bulk heterojunction thin films had microstructure of C60 crystal phase in DBTTF amorphous phase. The photovoltaic performance of the bulk heterojunction solar cell would be originated in the extent of electron diffusion across interface around the microstructure. Photovoltaic mechanism was discussed on the basis of experimental results.

Effects of oxygen and illumination on the photovoltaic properties of organic solar cells based on phtalocyanine:fullerene bulk heterojunction

2007 ◽  
Vol 90 (15) ◽  
pp. 153511 ◽  
Author(s):  
M. Rusu ◽  
J. Strotmann ◽  
M. Vogel ◽  
M. Ch. Lux-Steiner ◽  
K. Fostiropoulos
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
Bulk Heterojunction ◽  
Photovoltaic Properties
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