In Silico Designing of Efficient C-Shape Non-Fullerene Acceptor Molecules having Quinoid Structure with Remarkable Photovoltaic Properties for High-Performance Organic Solar Cells

Optik ◽  
2021 ◽  
pp. 166839
Author(s):  
Muhammad Adnan ◽  
Muhammad Yasir Mehboob ◽  
Riaz Hussain ◽  
Zobia Irshad
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
In Silico ◽  
High Performance ◽  
Photovoltaic Properties ◽  
Quinoid Structure ◽  
Acceptor Molecules

In Silico Modelling of Acceptor Materials by End-capped and π-linker modifications for High-Performance Organic Solar Cells: Estimated PCE > 18%

2021 ◽  
pp. 113555
Author(s):  
Muhammad Yasir Mehboob ◽  
Rania Zaier ◽  
Riaz Hussain ◽  
Muhammad Adnan ◽  
Malik Muhammad Asif Iqbal ◽  
...  
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
In Silico ◽  
High Performance ◽  
In Silico Modelling

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.

Toward high performance indacenodithiophene-based small-molecule organic solar cells: investigation of the effect of fused aromatic bridges on the device performance

2016 ◽  
Vol 4 (6) ◽  
pp. 2252-2262 ◽  
Author(s):  
Jin-Liang Wang ◽  
Fei Xiao ◽  
Jun Yan ◽  
Kai-Kai Liu ◽  
Zheng-Feng Chang ◽  
...  
Keyword(s):  
Solar Cells ◽  
Small Molecules ◽  
Small Molecule ◽  
Organic Solar Cells ◽  
High Performance ◽  
Device Performance ◽  
Photovoltaic Properties

Here we report the synthesis of a pair of D1–A-bridge–D2-bridge–A–D1 type small molecules, which have different π-conjugated bridges and investigated the effects on their photovoltaic properties.

Influence of backbone modification of difluoroquinoxaline-based copolymers on the interchain packing, blend morphology and photovoltaic properties of nonfullerene organic solar cells

2019 ◽  
Vol 7 (6) ◽  
pp. 1681-1689 ◽  
Author(s):  
Yuxiang Li ◽  
Minseok Kim ◽  
Ziang Wu ◽  
Changyeon Lee ◽  
Young Woong Lee ◽  
...  
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
Photovoltaic Properties ◽  
Polymer Backbone ◽  
Crystalline Orientation ◽  
Blend Morphology ◽  
Donor And Acceptor ◽  
Backbone Modification ◽  
The Impact ◽  
Acceptor Molecules

The impact of the crystalline orientation of donor and acceptor molecules on the photovoltaic properties with modification of polymer backbone structures.

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.

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