The role of in Silico/DFT investigations in analyzing dye molecules for enhanced solar cell efficiency and reduced toxicity
Toxicity has been a significant concern for many materials used in the production of solar
cells and generally conflicts with its efficacy. Therefore, it is crucial to develop alternative …
cells and generally conflicts with its efficacy. Therefore, it is crucial to develop alternative …
Photovoltaic properties and enhancement in near-infrared light absorption capabilities of acceptor materials for organic solar cell applications: A quantum chemical …
MRSA Janjua - Journal of Physics and Chemistry of Solids, 2022 - Elsevier
More than 22% power conversion efficiency (PCE) of organic solar cells (OSCs) has been
reported with efficient narrow bandgap acceptor materials as the active layers. And end …
reported with efficient narrow bandgap acceptor materials as the active layers. And end …
All-small-molecule organic solar cells with high fill factor and enhanced open-circuit voltage with 18.25% PCE: Physical insights from quantum chemical calculations
MRSA Janjua - Spectrochimica Acta Part A: Molecular and …, 2022 - Elsevier
All-small-molecule acceptors (ASMAs) are considered as well-defined molecular structures
with good sustainability and processability. Although these acceptor molecules did not …
with good sustainability and processability. Although these acceptor molecules did not …
Modified optoelectronic parameters by end-group engineering of ADA type non-fullerene-based small symmetric acceptors constituting IBDT core for high …
End-chain exploration of Non-Fullerene Acceptors is an efficient approach to amplify the
photovoltaic properties of organic solar cells (OSCs). This green energy technology has …
photovoltaic properties of organic solar cells (OSCs). This green energy technology has …
End-capped modification of Y-Shaped dithienothiophen [3, 2-b]-pyrrolobenzothiadiazole (TPBT) based non-fullerene acceptors for high performance organic solar …
In this study, we have conducted several computational procedures to perform end group
modifications through thiophene bridges in Y-series acceptor (Y5) and devised five new …
modifications through thiophene bridges in Y-series acceptor (Y5) and devised five new …
Predicting benzodithiophene based donor materials with enhanced 19.09% PCE, open-circuit voltage and optoelectronic attributes for solar cell applications …
Abstract Seven benzo [1, 2-b: 4, 5-b′] dithiophene (BDT) based novel donor (D1-D7)
molecules with A-π-D-π-A configuration are investigated by DFT and TD-DFT methods and …
molecules with A-π-D-π-A configuration are investigated by DFT and TD-DFT methods and …
Impact of symmetry breaking on the performance of non-fullerene acceptors (NFAs) for photo and thermally stable organic solar cells (OSCs): a DFT-based …
MRSA Janjua - Journal of Photochemistry and Photobiology A …, 2023 - Elsevier
Simultaneous enhancement in the fill factor (FF) and power conversion efficiency (PCE) is a
crucial task for the development of photovoltaic (PV) devices. In addition, symmetrical …
crucial task for the development of photovoltaic (PV) devices. In addition, symmetrical …
Exploring the effect of end-capped modifications of carbazole-based fullerene-free acceptor molecules for high-performance indoor organic solar cell applications
M Haroon, MRSA Janjua - Journal of Computational Electronics, 2022 - Springer
Organic solar cells (OSCs) have received much attention because of their versatile
advantages including solution process ability, flexibility, transparency, and lightweight …
advantages including solution process ability, flexibility, transparency, and lightweight …
Statistical analysis and visualization of data of non-fullerene small molecule acceptors from Harvard organic photovoltaic database. Structural similarity analysis with …
Data-driven material design has gained the position of “fourth paradigm” with the first three
being experiments, theory, and simulation. The statistical analysis and visualization of data …
being experiments, theory, and simulation. The statistical analysis and visualization of data …
First theoretical framework of superalkali metals [M3X (M= Li, Na, k; X= O, S, F, N)] doped all-boron B38 nanocluster: A promising class of nonlinear optical materials …
Developing highly efficient nonlinear optical (NLO) materials is an area of frontier research.
For the first time, all-boron fullerene analogue B38 nanocluster is utilized for creating highly …
For the first time, all-boron fullerene analogue B38 nanocluster is utilized for creating highly …