End-cap modeling on the thienyl-substituted benzodithiophene trimer-based donor molecule for achieving higher photovoltaic performance

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In the current study, six nonfullerene small acceptor molecules were designed by end-group modification of terminal acceptors. Density functional theory calculations of all designed molecules were performed, and optoelectronic properties were computed by employing different functionals. Every constructed molecule has a significant bathochromic shift in the maximum absorption value (λ max ) except AM6. AM1−AM4 molecules represented a narrow band gap (E g ) and low excitation energy values. The AM1−AM4 and AM6 molecules have higher electron mobility. Comparing AM2 to the reference molecule reveals that AM2 has higher hole mobilities. Compared to the reference molecule, all compounds have excellent light harvesting efficiency values compared to AM1 and AM2. The natural transition orbital investigation showed that AM5 and AM6 had significant electronic transitions. The open-circuit voltage (V oc ) values of the computed molecules were calculated by combining the designed acceptor molecules with PTB7-Th. In light of the findings, it is concluded that the designed molecules can be further developed for organic solar cells (OSCs) with superior photovoltaic abilities.

Section: Resultsmentioning

confidence: 99%

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

Rehman,

Hameed,

Khera

et al. 2023

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“…All of the spectral values of chromophore analysis in the gaseous phase are presented in Figure . The probability of transition is known as the oscillator strength, and the energy obligatory for transition is called excitation; therefore, a molecule with la ow excitation energy ( E x ), high f , and enhanced absorption at a higher molar absorption coefficient (ε) is expected to produce prominent intramolecular charge transfer (ICT). − The absorption profiles of molecules involved in current study are represented in Figure . The electron-withdrawing moieties and π-bridges have a significant effect on the absorption maximum and band gap of the molecules.…”

Section: Results and Discussionmentioning

confidence: 99%

Approach toward Low Energy Loss in Symmetrical Nonfullerene Acceptor Molecules Inspired by Insertion of Different π-Spacers for Developing Efficient Organic Solar Cells

Rehman,

Waqas,

Imran

et al. 2023

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In this quantum approach, by adding bridge/π-spacer fragments between the donor and acceptor parts of a newly constructed DF-PCIC (A–D–A type) molecule, it is the aim to improve the photovoltaic characteristics of organic solar cells (OSCs). After π-spacer insertion into the reference molecule (DF-R), six new molecules (DF-M1 to DF-M6) were designed. The optoelectronic attributes of newly inspected molecules were theoretically calculated using MPW1PW91/6-31G(d,p) level of theory. All newly proposed molecules possessed a lower band gap (E g), a higher value of absorption, lower reorganization energy, greater dipole moment, and lower energies of excitations than the DF-R molecule. The frontier molecular orbital study proclaimed that the DF-M1 molecule has the lowest band gap of 1.62 eV in comparison to the 2.41 eV value of DF-R. Absorption properties represented that DF-M1 and DF-M2 molecules show the highest absorption values of up to 1006 and 1004 nm, respectively, in the near-infrared region. Regarding the reorganization energy, DF-M2 has the lowest value of λe (0.0683896 eV) and the lowest value of λh (0.1566471 eV). DF-M2 and DF-M5 manifested greater dipole moments with the values of 5.514665 and 7.143434 D, respectively. The open circuit voltage (V OC) of all the acceptors was calculated with J61, a donor complex. DF-M4 and DF-M6 molecules showed higher values of V OC and fill factor than the DF-R molecule. Based on the given results, it was supposed that all the newly presented molecules might prove themselves to be better than the reference and thus might be of great interest to experimentalists. Thus, they are suggested to be used to develop proficient OSC devices with improved photovoltaic prospects in the near future.

“…The bulk–heterojunction active layer formed by combining acceptor materials, exhibiting high electron affinity, with donor materials with a low ionization potential, appears to be the most effective active layer so far . Due to the greater donor/acceptor interfacial area and the smaller exciton diffusion range afforded through this arrangement, the light response was increased. − …”

Section: Introductionmentioning

confidence: 99%

Designing Thieno[3,4-c]pyrrole-4,6-dione Core-Based, A₂–D–A₁–D–A₂-Type Acceptor Molecules for Promising Photovoltaic Parameters in Organic Photovoltaic Cells

Noor,

Waqas,

Shaban

et al. 2024

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Nonfullerene-based organic solar cells can be utilized as favorable photovoltaic and optoelectronic devices due to their enhanced life span and efficiency. In this research, seven new molecules were designed to improve the working efficiency of organic solar cells by utilizing a terminal acceptor modification approach. The perceived A 2 −D−A 1 −D−A 2 configuration-based molecules possess a lower band gap ranging from 1.95 to 2.21 eV compared to the pre-existing reference molecule (RW), which has a band gap of 2.23 eV. The modified molecules also exhibit higher λ max values ranging from 672 to 768 nm in the gaseous and 715− 839 nm in solvent phases, respectively, as compared to the (RW) molecule, which has λ max values at 673 and 719 nm in gas and chloroform medium, respectively. The ground state geometries, molecular planarity parameter, and span of deviation from the plane were analyzed to study the planarity of all of the molecules. The natural transition orbitals, the density of state, molecular electrostatic potential, noncovalent interactions, frontier molecular orbitals, and transition density matrix analysis of all studied molecules were executed to validate the optoelectronic properties of these molecules. Improved charge mobilities and dipole moments were observed, as newly designed molecules possessed lower internal reorganization energies. The open circuit voltage (V oc ) of W4, W5, W6, and W7 among newly designed molecules was improved as compared to the reference molecule. These results elaborate on the superiority of these novel-designed molecules over the pre-existing (RW) molecule as potential blocks for better organic solar cell applications.