Designing the optoelectronic properties of BODIPY and their photovoltaic applications for high performance of organic solar cells by using computational approach
“…It is directly linked to the molecule's polarity. 54 According to the fundamental tenet that “like dissolve like,” this increase in polarity results in better solubility in a polar solvent (for example, chlorobenzene). In contrast, symmetry results in a reduced μ , which in turn decreases solubility.…”
The investigated non-fullerene acceptor molecules TM1, TM2, TM3, TM4, TM5, TM6, and TM7 that are fashioned by making alterations at the terminal position of reference molecule TMR demonstrate significant absorption in the visible region.
“…It is directly linked to the molecule's polarity. 54 According to the fundamental tenet that “like dissolve like,” this increase in polarity results in better solubility in a polar solvent (for example, chlorobenzene). In contrast, symmetry results in a reduced μ , which in turn decreases solubility.…”
The investigated non-fullerene acceptor molecules TM1, TM2, TM3, TM4, TM5, TM6, and TM7 that are fashioned by making alterations at the terminal position of reference molecule TMR demonstrate significant absorption in the visible region.
“… 75 When no additional current is placed on an optical device, the voltage measured as V OC indicates the maximum voltage that can be delivered by the device. 76 The highest voltage is generated when the HOMO from donor compound and LUMO from acceptor one are linked together. Reduced HOMO energies of donor and the increased LUMO energies of the acceptor are required to achieve the increased V OC values.…”
Seven new small acceptor molecules (ID1–ID7) have been computationally developed to enhance the efficiency of organic solar cells. Different photovoltaic aspects of these newly proposed molecules are estimated and compared with reference molecules.
“…The value of V OC is an accurate reflection of the greatest voltage that a solar device is capable of producing when the input voltage is zero. Light intensity, charge transfer, photovoltaic device temperature, etc., all play crucial roles in V OC . When the HOMO of the donor substance and the LUMO of the acceptor substance are coupled with one another, the maximum voltage is produced.…”
In order to enhance the efficacy of organic solar cells,
six new
three-dimensional small donor molecules (IT-SM1 to IT-SM6) have been computationally designed by modifying the
peripheral acceptors of the reference molecule (IT-SMR). The frontier molecular orbitals revealed that IT-SM2 to IT-SM5 had a smaller band gap (E
gap) than IT-SMR. They also had smaller excitation
energies (E
x) and exhibited a bathochromic
shift in their absorption maxima (λmax) when compared
to IT-SMR. In both the gas and chloroform phases, IT-SM2 had the largest dipole moment. IT-SM2 also
had the best electron mobility, while IT-SM6 had the
best hole mobility owing to their smallest reorganization energy for
electron (0.1127 eV) and hole (0.0907 eV) mobility, respectively.
The analyzed donor molecules’ open-circuit voltage (V
OC) indicated that all of these proposed molecules
had greater V
OC and fill factor (FF) values
than the IT-SMR molecule. In accordance with the evidence
of this work, the altered molecules can seem to be quite proficient
for usage by experimentalists and have prospective use in future in
the manufacture of organic solar cells with improved photovoltaic
properties.
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