Computational Designing of Low Energy Gap Small Molecule Acceptors for Organic Solar Cells

Abstract

In this study, effort is done to design a series of narrowband-gap small molecule acceptors for organic solar cells. We have predicated the electronic and optical properties using theoretical methods. Results show that the orbital spatial distribution, HOMO/LUMO energy levels, band gap and optical properties can be systematically changedby modification of terminal acceptor units and conjugated system. Most of the acceptors show low energy gaps reveal thermodynamical more stability. Conjugated system help to tune the electronic properties and decrease the band gap of small molecules. Finally, we have identified potential terminal acceptor groups for proficient organic solar cell materials.

DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine

“…We can see that the transition with these double peaks is combined in the experimental results. Similar trend results were found for all solvent phases, which supports this situation in many studies [ 52 , 53 ].

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Generation of Chemical Space of Compounds for Prostate Cancer Treatment: Biological Activity Prediction, Clustering, and Visualization of Chemical Space

“…Molecular descriptors can be described as either experimental or computationally derived values that are associated with a specific molecule. , Alternatively, a molecular descriptor is the outcome of a logical and mathematical transformation that converts chemical information into a numerical representation or a standardized experimental result. , These descriptors enable qualitative and quantitative analyses of chemical data. Some examples of molecular descriptors include structural, topological, electronic, and physicochemical descriptors.…”

Theoretical framework for achieving high Voc in non-fused non-fullerene terthiophene-based end-capped modified derivatives for potential applications in organic photovoltaics

“…The accuracy can be improved by selecting one method that delivers the closest results as compared to the experimental results of a particular compound that has already been published. 45 The results obtained as an outcome of the computational processing by Gaussian 9.0 software were visualized using GaussView 6.0 software. In the first step of the working procedure, the A3T-5 molecule (specified as reference molecule “R” in this work) was optimized at different density functionals of DFT.…”