scholarly journals A QUANTUM CHEMICAL STUDY OF SMALL MOLECULES USED AS ACTIVE LAYER COMPONENT OF ORGANIC SOLAR CELLS

MOMENTO ◽  
2020 ◽  
pp. 62-74
Author(s):  
Haci Baykara ◽  
Peter Iza ◽  
Ximena P. Zarate ◽  
Adriana A. Alvarado
Keyword(s):  
Regression Analysis ◽  
Solar Cells ◽  
Small Molecules ◽  
Molecular Orbital ◽  
Active Layer ◽  
Organic Solar Cells ◽  
Quantum Chemical ◽  
Density Functional ◽  
Organic Molecules ◽  
Linear Regression Analysis

Organic solar cells (OSCs) are one of the best alternatives in the photovoltaic area. These devices convert directly sunlight into electrical current with reasonable efficiencies. The most important component of an OSC is the photoconductive active layer which can be made of small organic molecules. In this theoretical study, a quantum chemical approach was applied to calculate the properties such as the energy of Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO), LUMO-HOMO energy gap, and the theoretical 1H NMR chemical shifts (the latter only for one molecule) for four organic molecules that exist in the literature. The geometry optimization of the four small molecules and the corresponding calculations were performed using Gaussian 09 software by means of the Density Functional Theory (DFT) at the B3LYP/6-31G(d) theoretical level. All the reported experimental values given in the papers were compared with the obtained theoretical values via a linear regression analysis. Our computational study showed good agreement with the experimental data as the regression analysis showed a coefficient of determination  greater than 0.99.

Hetero aromatic donors as effective terminal groups for DPP based organic solar cells

RSC Advances ◽  
2016 ◽  
Vol 6 (11) ◽  
pp. 9023-9036 ◽  
Author(s):  
Marri Anil Reddy ◽  
CH. Pavan Kumar ◽  
Akudari Ashok ◽  
Abhishek Sharma ◽  
G. D. Sharma ◽  
...  
Keyword(s):  
Solar Cells ◽  
Small Molecules ◽  
Active Layer ◽  
Organic Solar Cells ◽  
Donor Acceptor

Phenoxazine and carbazole end-capped donor–acceptor–donor (D–A–D) based small moleculesCSDPP5–CSDPP8have been synthesized. The device withCSDPP6:PC71BM as active layer exhibited a PCE of 4.69%.

Effect of Cathode Metal Evaporation Rate on the Deep Trapped Hole Formation in Bulk Heterojunction Organic Solar Cells

2012 ◽  
Vol 1390 ◽  
Author(s):  
Emre Yengel ◽  
M. Saif Islam
Keyword(s):  
Solar Cells ◽  
Molecular Orbital ◽  
Active Layer ◽  
Organic Solar Cells ◽  
Evaporation Rate ◽  
Bulk Heterojunction ◽  
Open Circuit ◽  
Donor Acceptor ◽  
Conversion Efficiencies ◽  
Cathode Metal

ABSTRACTIn bulk heterojunction organic solar cells, open-circuit voltage (Voc) is mainly dependent on the lowest unoccupied molecular orbital and the highest occupied molecular orbital of the donor/acceptor polymer pair in the active layer. However, there are other factors that contribute to considerable reduction in the Voc. The active layer/cathode interface is one of these factors. Previous studies show that e-beam evaporation of the cathode metal contact forms deep interface trap holes in the active layer which increases the Voc of the solar cells. Although these studies show the effect of deeply trapped holes on the Voc, several attempts to elucidate the mechanism behind this effect revealed their subtle and elusive nature. In this work, the effect of cathode contact annealing rate on the overall efficiency is studied. Three different sets of devices were fabricated with varying cathode evaporation rates of 0.1Å/s, 1Å/s and 5Å/s. The results show that at low evaporation rates, atoms in the cathode materials lack adequate energy to form deeply trapped holes. Additionally, above a certain value, the evaporation rate does not have a significant effect on the formation of deeply trapped holes. We also demonstrate that power conversion efficiencies of the devices can be maximized by maintaining the evaporation rate within a specific range.

Theoretical, spectroscopical, and experimental investigations of small azomethine molecules for organic solar cells

2020 ◽  
Vol 44 (9-10) ◽  
pp. 625-631
Author(s):  
Cigdem Yorur Goreci
Keyword(s):  
Solar Cells ◽  
Molecular Orbital ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Diphenyl Ether ◽  
Photovoltaic Performance ◽  
Acid Methyl Ester ◽  
Density Functional Theory Calculations ◽  
Experimental Investigations ◽  
Potential Surfaces

Small azomethine molecules ( 4,4′-bis((2-hydroxy-4-octyloxyphenyl)methylimino)diphenylmethane (BP-DPM) and 4,4′-bis((2-hydroxy-4-octyloxyphenyl)methylimino)diphenyl ether (BP-DPE)) for photovoltaic applications were synthesized by condensation of appropriate arylaldehydes and arylendiamines and characterized using Fourier-transform infrared spectroscopy, 1H NMR, 13C NMR, and liquid chromatography–mass spectrometry. Azomethine molecules are additives in organic solar cells. The effect of a possible energy transfer between BP-DPE and P3HT on the photovoltaic performance of devices employing ternary blends of BP-DPE:P3HT: phenyl-C61-butyric acid methyl ester (PCBM) was investigated by absorption and emission spectra. The devices employing BP-DPE:P3HT:PCBM with 1:4 ratio exhibited a Jsc of 4.2 mA cm−2, Voc of 575 mV, and FF of 0.27 which led to a power conversion efficiency (PCE) of 0.65%. In addition, density functional theory calculations (DFT/B3LYP/6-31G(d)) were used to determine the optimized molecular geometry, highest occupied molecular orbital–lowest unoccupied molecular orbital energies, electronic structures, and the molecular electrostatic potential surfaces of the molecules.

Bulk heterojunction organic solar cells based on carbazole–BODIPY conjugate small molecules as donors with high open circuit voltage

2015 ◽  
Vol 17 (40) ◽  
pp. 26580-26588 ◽  
Author(s):  
Thaksen Jadhav ◽  
Rajneesh Misra ◽  
S. Biswas ◽  
Ganesh D. Sharma
Keyword(s):  
Solar Cells ◽  
Small Molecules ◽  
Power Conversion Efficiency ◽  
Active Layer ◽  
Conversion Efficiency ◽  
Organic Solar Cells ◽  
Open Circuit Voltage ◽  
Bulk Heterojunction ◽  
Power Conversion ◽  
Open Circuit

The power conversion efficiency of an optimized3a:PC71BM active layer based device is 5.05%.

Molecular engineering of small molecules donor materials based on phenoxazine core unit for solution-processed organic solar cells

2014 ◽  
Vol 2 (27) ◽  
pp. 10465-10469 ◽  
Author(s):  
Ming Cheng ◽  
Xichuan Yang ◽  
Cheng Chen ◽  
Qin Tan ◽  
Licheng Sun
Keyword(s):  
Solar Cells ◽  
Small Molecules ◽  
Active Layer ◽  
Organic Solar Cells ◽  
Molecular Engineering ◽  
Solution Processed ◽  
Conventional Structure

An efficiency of 5.60% was achieved for POZ6:PC71BM-based devices, which were fabricated with the conventional structure of glass/ITO/PEDOT-PSS/active layer/BCP/LiF/Al.

Synthesis of D–D–A-type small organic molecules with an enlarged linker system towards organic solar cells and the effect of co-adsorbents on cell performance

2016 ◽  
Vol 40 (1) ◽  
pp. 634-640 ◽  
Author(s):  
Priyanka P. Kumavat ◽  
Prashant K. Baviskar ◽  
Babasaheb R. Sankapal ◽  
Dipak S. Dalal
Keyword(s):  
Solar Cells ◽  
Small Molecules ◽  
Organic Solar Cells ◽  
Organic Molecules ◽  
Cell Performance ◽  
Small Organic Molecules

The synthesis of two D–D–A type novel small molecules and their applications in organic solar cells have been studied.

Triphenylamine based donor-acceptor-donor type small molecules for organic solar cells

2021 ◽  
Vol 1198 ◽  
pp. 113176
Author(s):  
Sadaf Bibi ◽  
Rasheed Ahmad Khera ◽  
Afifa Farhat ◽  
Javed Iqbal
Keyword(s):  
Solar Cells ◽  
Small Molecules ◽  
Organic Solar Cells ◽  
Donor Type ◽  
Donor Acceptor

A recent overview on the porphyrin-based π-extended small molecules as donors and acceptors for high-performance organic solar cells

2021 ◽  
Author(s):  
Venkatesh Piradi ◽  
Feng Yan ◽  
Xunjin Zhu ◽  
Wai-Yeung Raymond Wong
Keyword(s):  
Solar Cells ◽  
Solar Cell ◽  
Small Molecules ◽  
Organic Solar Cells ◽  
High Performance ◽  
Cost Effective ◽  
Effective Alternative ◽  
The Past ◽  
Cost Effective Alternative ◽  
Silicon Based

Organic solar cells (OSCs) have been considered as a promising cost-effective alternative to silicon-based solar cell counterparts due to their lightweight, mechanical flexibility, and easy fabrication features. Over the past...

Density Functional Study on A-Units Based on Thieno[3,4-c]pyrrole-4,6-dione for Organic Solar Cells

2017 ◽  
Vol 46 (8) ◽  
pp. 4825-4834 ◽  
Author(s):  
Xiaoqin Tang ◽  
Wei Shen ◽  
Zhiyong Fu ◽  
Xiaorui Liu ◽  
Ming Li
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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