Density Functional Theory Simulation of Dithienothiophen[3,2- b ]-pyrrolobenzothiadiazole-Based Organic Solar Cells

Daniel Dodzi Yao Setsoafia, Kiran Sreedhar Ram, Hooman Mehdizadeh-Rad, David Ompong and Jai Singh ()
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Daniel Dodzi Yao Setsoafia: Faculty of Science and Technology, Purple 12, Charles Darwin University, Darwin, NT 0909, Australia
Kiran Sreedhar Ram: Faculty of Science and Technology, Purple 12, Charles Darwin University, Darwin, NT 0909, Australia
Hooman Mehdizadeh-Rad: Faculty of Science and Technology, Purple 12, Charles Darwin University, Darwin, NT 0909, Australia
David Ompong: Faculty of Science and Technology, Purple 12, Charles Darwin University, Darwin, NT 0909, Australia
Jai Singh: Faculty of Science and Technology, Purple 12, Charles Darwin University, Darwin, NT 0909, Australia

Energies, 2024, vol. 17, issue 2, 1-16

Abstract: We have simulated the effect of changing the end groups in BTP core with five organic units of 1,3-Indandione (IN), 2-thioxothiazolidin-4-one (Rhodanine), propanedinitrile (Malononitrile), (2-(6-oxo-5,6-dihydro-4 H -cyclopenta[ c ]thiophen-4-ylidene)malononitrile) (CPTCN) and 2-(3-oxo-2,3-dihydroinden-1-ylidene (IC), and two halogenated units of (4F) IC and (4Cl) IC on the optical and photovoltaic properties of the BTP DA’D core molecular unit. Thus modified, seven molecular structures are considered and their optical properties, including HOMO and LUMO energies and absorption spectra are simulated in this paper. On the basis of HOMO and LUMO energies, it is found that two of the seven molecules, BTP-IN and BTP-Rhodanine, can act as donors and the other four, BTP-(4F) IC, BTP-(4Cl) IC, BTP-CPTCN and BTP-IC, as acceptors in designing bulk heterojunction (BHJ) organic solar cells (OSCs). Using these combinations of donors and acceptors in the active layer, eight BHJ OSCs, such as BTP-IN: BTP-(4F) IC, BTP-IN: BTP-(4Cl) IC, BTP-IN: BTP-CPTCN, BTP-IN: BTP-IC, BTP-Rhodanine: BTP-(4F) IC, BTP-Rhodanine: BTP-(4Cl) IC, BTP-Rhodanine: BTP-CPTCN and BTP-Rhodanine: BTP-IC, are designed, and their photovoltaic performance is simulated. The photovoltaic parameters J s c , V o c and FF for all eight BHJ OSCs and their power conversion efficiency (PCE) are simulated. It is found that the BHJ OSC of the BTP-IN: BTP-CPTCN donor–acceptor blend gives the highest PCE (14.73%) and that of BTP-Rhodanine: BTP-(4F) IC gives the lowest PCE (12.07%). These results offer promising prospects for the fabrication of high-efficiency BHJ OSCs with the blend of both donor and acceptor based on the same core structure.

Keywords: power conversion efficiency; open circuit voltage; HOMO; LUMO; reorganization energy; binding energy (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2024
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