TY - JOUR
T1 - Density Functional Theory Simulation of Dithienothiophen[3,2-b]-pyrrolobenzothiadiazole-Based Organic Solar Cells
AU - Setsoafia, Daniel Dodzi Yao
AU - Ram, Kiran Sreedhar
AU - Mehdizadeh-Rad, Hooman
AU - Ompong, David
AU - Singh, Jai
N1 - Publisher Copyright:
© 2024 by the authors.
PY - 2024/1
Y1 - 2024/1
N2 - 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-4H-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 (Formula presented.), (Formula presented.) 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.
AB - 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-4H-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 (Formula presented.), (Formula presented.) 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.
KW - binding energy
KW - HOMO
KW - LUMO
KW - open circuit voltage
KW - power conversion efficiency
KW - reorganization energy
UR - http://www.scopus.com/inward/record.url?scp=85183314724&partnerID=8YFLogxK
U2 - 10.3390/en17020313
DO - 10.3390/en17020313
M3 - Article
AN - SCOPUS:85183314724
SN - 1996-1073
VL - 17
SP - 1
EP - 16
JO - Energies
JF - Energies
IS - 2
M1 - 313
ER -