2022
DOI: 10.1039/d2ra05239c
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Quantum chemical modification of indaceno dithiophene-based small acceptor molecules with enhanced photovoltaic aspects for highly efficient organic solar cells

Abstract: In this work, with the aim of boosting the ultimate efficiency of organic solar cells, seven small acceptor molecules (IDST1–IDST7) were proposed by altering the terminal-acceptor of reference molecule IDSTR.

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Cited by 14 publications
(5 citation statements)
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“…DOS analysis was performed to better understand the participation of different units of the molecules (donor, bridge, and acceptor) in the HOMO and LUMO . Determining the configurations of Frontier molecular orbitals (FMOs) in relation to Mulliken charge density relies heavily on DOS calculations .…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…DOS analysis was performed to better understand the participation of different units of the molecules (donor, bridge, and acceptor) in the HOMO and LUMO . Determining the configurations of Frontier molecular orbitals (FMOs) in relation to Mulliken charge density relies heavily on DOS calculations .…”
Section: Resultsmentioning
confidence: 99%
“…DOS analysis was performed to better understand the participation of different units of the molecules (donor, bridge, and acceptor) in the HOMO and LUMO. 56 Determining the configurations of Frontier molecular orbitals (FMOs) in relation to Mulliken charge density relies heavily on DOS calculations. 57 To understand the participation of several molecular units in the FMOs, we regarded the tert-butyl-, methoxy-, and methoxyethoxy-substituted carbazole fragments in An-tBCz, An-MCz, and An-ECz, respectively, as the donor moieties.…”
Section: = [ ] + [ ]mentioning
confidence: 99%
“…Strong IP and EA of compounds are the result of electron-withdrawing components that stabilize the HOMO state while compounds with low IP and EA are brought on by HOMO destabilizing electron-donor components. 59 Eqn (3) and (4) 60 are used to calculate both these parameters. IP = [ E 0 + − E 0 ] EA = [ E 0 − E 0 − ] …”
Section: Resultsmentioning
confidence: 99%
“…E + is the energy of optimized cation and E − is the energy of optimized anion. 46 Finally, the open-circuit voltage values, in addition to the ll factor, were also computed for the molecules, concerning the prediction of their possible aptitude to generate higher power conversion efficiencies in the active layers.…”
Section: Computational Methodolgymentioning
confidence: 99%