scholarly journals Mono- and Di-Pyrene [60]Fullerene and [70]Fullerene Derivatives as Potential Components for Photovoltaic Devices

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1561
Author(s):  
Piotr Piotrowski ◽  
Wojciech Mech ◽  
Kamila Zarębska ◽  
Maciej Krajewski ◽  
Krzysztof P. Korona ◽  
...  
Keyword(s):  
Solar Cells ◽  
Energy Levels ◽  
Photovoltaic Cell ◽  
Molecular Structures ◽  
Fullerene Derivatives ◽  
Photocurrent Spectroscopy ◽  
Pyrene Derivatives ◽  
Homo And Lumo ◽  
Ft Ir

In the present work, we report the successful synthesis and characterization of six (two new) fullerene mono- and di-pyrene derivatives based on C60 and C70 fullerenes. The synthesized compounds were characterized by spectral methods (ESI-MS, 1H-NMR, 13C-NMR, UV-Vis, FT-IR, photoluminescence and photocurrent spectroscopy). The energy of HOMO and LUMO levels and the band gaps were determined from cyclic voltammetry and compared with the theoretical values calculated according to the DFT/B3LYP/6-31G(d) and DFT/PBE/6-311G(d,p) approach for fully optimized molecular structures at the DFT/B3LYP/6-31G(d) level. Efficiency of solar cells made of PTB7: C60 and C70 fullerene pyrene derivatives were analyzed based on the determined energy levels of the HOMO and LUMO orbitals of the derivatives as well as the extensive spectral results of fullerene derivatives and their mixtures with PTB7. As a result, we found that the electronic and spectral properties, on which the efficiency of a photovoltaic cell is believed to depend, slightly changes with the number and type of pyrene substituents on the fullerene core. The efficiency of constructed solar cells largely depends on the homogeneity of the photovoltaic layer, which, in turn, is a derivative of the solubility of fullerene derivatives in the solvent used to apply these layers by spincoating.

scholarly journals Synthesis and characterization of C60 and C70 acetylacetone monoadducts and study of their photochemical properties for potential application in solar cells

2021 ◽  
Vol 50 (1) ◽  
pp. 86-97
Author(s):  
Alvaro Duarte-Ruiz ◽  
Helena Iuele ◽  
Sergio Alejandro Torres ◽  
Angie Melendez ◽  
Jose Daniel Velasquez ◽  
...  
Keyword(s):  
Solar Cells ◽  
Room Temperature ◽  
Energy Levels ◽  
Perovskite Solar Cells ◽  
Visible Region ◽  
Bingel Reaction ◽  
Irreversible Reduction ◽  
Ft Ir ◽  
Conversion Efficiencies

We report on the synthesis of C60 and C70 monoadducts at room temperature through the Bingel reaction; employing acetylacetone as ligand; in presence of DBU (1,8-Diazabicyclo [5.4.0] undec-7-ene), carbon tetrabromide (CBr4), and o-dichlorobenzene. Diacetylmethane-[C60-Ih]-fullerene-[5,6] and diacetylmethane-[C70-D5h]-fullerene-[5,6] monoadducts were obtained with yields of 69% and 44%, respectively. The products were purified by column chromatography (CC, on silica gel, using hexane, carbon disulfide, and chloroform as eluents at room temperature)  and characterized by Nuclear Magnetic Resonance (1H and 13C), Fourier-Transform Infrared (FT-IR) and UV-Visible spectroscopies, Matrix-assisted Laser Desorption/Ionization-Time of Flight (MALDI-TOF) Mass spectrometry, Cyclic Voltammetry (CV), and Osteryoung Square Wave Voltammetry (OSWV). Both compounds showed irreversible reduction peaks controlled by diffusion, with LUMO energy levels of -3.09 eV, -3.13 eV for C60, and C70 monoadducts, respectively. These values are comparable with the -3.99 eV of PC61BM. The synthetized adducts were incorporated into inverted-type perovskite solar cells and were used as electron transporting materials (ETM) obtaining power conversion efficiencies (PCE) of 8.5% and 14.0% for the C60 and C70 monoadducts, respectively. When C60 is replaced by a lower symmetrical fullerene such as C70 an improved light absorption in the visible region is observed.

High photovoltage achieved in low band gap polymer solar cells by adjusting energy levels of a polymer with the LUMOs of fullerene derivatives

2008 ◽  
Vol 18 (45) ◽  
pp. 5468 ◽  
Author(s):  
Fengling Zhang ◽  
Johan Bijleveld ◽  
Erik Perzon ◽  
Kristofer Tvingstedt ◽  
Sophie Barrau ◽  
...  
Keyword(s):  
Solar Cells ◽  
Band Gap ◽  
Polymer Solar Cells ◽  
Energy Levels ◽  
Low Band Gap ◽  
Fullerene Derivatives ◽  
Low Band Gap Polymer

Benzotriazacycle Cored Perylene Diimide Non-fullerene Acceptors for High-performance Organic Solar Cells

2021 ◽  
Vol 01 ◽  
Author(s):  
Min Deng ◽  
Zhenkai Ji ◽  
Xiaopeng Xu ◽  
Liyang Yu ◽  
Qiang Peng
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
High Performance ◽  
Energy Levels ◽  
Three Dimensional ◽  
Molecular Structures ◽  
Perylene Diimide ◽  
Photon Absorption ◽  
Optoelectronic Property ◽  
Design Synthesis

Background: Perylene diimide (PDI) is among the most investigated non-fullerene electron acceptor for organic solar cells (OSCs). Constructing PDI derivatives into three-dimensional propeller-like molecular structures is not only one of the viable routes to suppress the over aggregation tendency of the PDI chromophores, but also raises possibilities to tune and optimize the optoelectronic property of the molecules. Objective: In this work, we reported the design, synthesis, and characterization of three electron-accepting materials, namely BOZ-PDI, BTZ-PDI, and BIZ-PDI, each with three PDI arms linked to benzotrioxazole, benzotrithiazole, and benzotriimidazole based center cores, respectively. Method: The introduction of electron-withdrawing center cores with heteroatoms does not significantly complicate the synthesis of the acceptor molecules but drastically influences the energy levels of the propeller-like PDI derivatives. Result: The highest power conversion efficiency was obtained with benzoxazole-based BOZ-PDI reaching 7.70% for its higher photon absorption and charge transport ability. Conclusion: This work explores the utilization of electron-withdrawing cores with heteroatoms in the propeller-like PDI derivatives, which provides a handy tool to construct high-performance non-fullerene acceptor materials.

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 Synthesis and Characterization of 2,3-Diaminomaleonitrile Derivatives by One-Pot Schiff Base Reaction and Their Application in Dye Synthesized Solar Cells

2020 ◽  
Author(s):  
Saifaldeen Muwafag Abdalhadi ◽  
Asmaa Yahya Al-Baitai ◽  
Hazim Abdulrazzaq Al-Zubaidi
Keyword(s):  
Schiff Base ◽  
Solar Cells ◽  
Melting Point ◽  
Computational Study ◽  
Control Cell ◽  
Synthesis And Characterization ◽  
One Pot ◽  
Vis Spectroscopy ◽  
Ft Ir

In a one-pot reaction, three new 2,3-diaminomaleonitrile (DAMN) derivative dyes were prepared by simple Schiff base reaction. The compounds were designed as a sensitizer in dye synthesizes solar cells (DSSCs). Many conditions have been used to provide the methodology to get the best yield. The prepared dyes were characterized by melting point, elemental microanalysis, mass spectroscopy, FT-IR, 1H-NMR, and UV-Vis spectroscopy. A computational study was carried out to support our results. The DSSC data was shown the best performance for SA3 dye with 0.38% efficiency at AM 1.5 then SA2 with 0.22% and the last dye is SA1 with 0.09%, compared to control cell (N719) 5.4%.

Structural and Vibrational Analysis of (E)-N’-(Pyridin-2-yl)Methylene)Nicotinohydrazide Using Quantum Chemical Calculation

2015 ◽  
Vol 61 ◽  
pp. 162-177
Author(s):  
A. Nathiya ◽  
H. Saleem ◽  
S. Bharanidharan ◽  
M. Suresh ◽  
M. Syed Ali Padusha
Keyword(s):  
Energy Gap ◽  
Vibrational Analysis ◽  
Dft Method ◽  
Nbo Analysis ◽  
Molecular Structures ◽  
Chemical Calculation ◽  
Td Dft ◽  
Homo And Lumo ◽  
Ft Ir ◽  
Optical Behavior

FT-IR, FT-Raman and UV-Vis spectra of the Schiff base compound (E)-N’-(Pyridin-2-yl) methylene) nicotinohydrazide (P2CNH) have been recorded and analyzed. The optimized molecular structures, vibrational assignment of P2CNH have been investigated by using DFT/B3LYP/6-311++G(d,p) level of theory. The Non-linear optical behavior of the title compound was measured using first order hyperpolarizability calculation. Hyperconjugative interaction and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. The energy gap of the molecule was found using HOMO and LUMO calculation. The electronic transition was studied using TD-DFT method. In addition of mulliken atomic charges and MEP surface have been also analyzed.

Characterization of the structural, mechanical, and electronic properties of fullerene mixtures: a molecular simulations description

2018 ◽  
Vol 6 (14) ◽  
pp. 3642-3650 ◽  
Author(s):  
Naga Rajesh Tummala ◽  
Saadullah G. Aziz ◽  
Veaceslav Coropceanu ◽  
Jean-Luc Bredas
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Solar Cells ◽  
Electronic Properties ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Molecular Simulations ◽  
Functional Theory ◽  
Fullerene Derivatives

We investigate mixtures of fullerenes and fullerene derivatives, the most commonly used electron accepting materials in organic solar cells, by using a combination of molecular dynamics and density functional theory methods.

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