Theoretical Investigation of Benzodithiophene-Based Donor Molecules in Organic Solar Cells: From Structural Optimization to Performance Metrics

Published: 2 July 2024| Version 2 | DOI: 10.17632/64tf9v78n3.2
Syed Muhammad Kazim Abbas Naqvi, Faheem Abbas, Sadaf Bibi, Muhammad Kamran Shehzad, Norah Alhokbany, Yanan Zhu, Hui Long, Roman B. Vasiliev, Zahid Nazir , Shuai Chang


This dataset contains results from various computational calculations including geometry optimization, density of states (DOS) analysis, natural transition orbitals (NTO), transition density matrix (TDM) calculations, and total energy computations. These data were generated using Density Functional Theory (DFT) and Time-dependent Density Functional Theory (TD-DFT) methods, specifically utilizing Gaussian09 software.


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The calculations were conducted utilising the Gaussian09 simulation package, and the results were visualised using GaussView 6.0. To confirm which DFT method would be the best for the designed molecules, reference molecule R was initially optimised using four different functionals: B3LYP, CAM-B3LYP, MPW1PW91, WB97XD. We found that for further photovoltaic study, MPW1PW91 is the best functional because correlates with the experimental value of reference molecule. So, all designed molecules were optimised using the MPW1PW91/6-31G (d,p) functional method. PyMOlyze-1.1 was used for plotting and visualising the graphs of the density of states (DOS). We also computed other geometric factors like dipole moment (μ), binding energies (Eb) and open circuit voltage (Voc). In order to predict the nature of transitions for the reference and all designed molecules, the transition density matrix (TDM) was analysed using Multiwfn software. For analyzing the charge transfer in the molecules, a critical factor known as reorganisation energy has been used. The reorganization energy has a very strong relation with the electron and hole motilities, and it is computed by using equations from Marcus theory.


Organic Solar Cells, Theoretical Calculation