Daniel Dodzi Yao Setsoafia1, Kiran Sreedhar Ram1, Hooman Mehdizadeh-Rad1,2, David Ompong1,2, Vinuthaa Murthy1,2, Jai Singh1,2,*
Journal of Renewable Materials, Vol.10, No.10, pp. 2553-2567, 2022, DOI:10.32604/jrm.2022.020967
Abstract DFT and TD-DFT calculations of HOMO and LUMO energies and photovoltaic properties are carried out on four selected pentathiophene donor and one IDIC-4F acceptor molecules using B3LYP and PBE0 functionals for the ground state energy calculations and CAM-B3LYP functional for the excited state calculations. The discrepancy between the calculated and experimental energies is reduced by correlating them with a linear fit. The fitted energies of HOMO and LUMO are used to calculate the Voc of an OSC based on these donors and acceptor blend and compared with experimental values. Using the Scharber model the calculated PCE of the donor-acceptor molecules… More >
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