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.

Enhancement of Blue Doping-Free and Hyperfluorescent Organic Light Emitting Diode Performance through Triplet–Triplet Annihilation in the Derivatives of Anthracene and Carbazole

“…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 .…”

“…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.…”

Quantum modeling of dimethoxyl-indaceno dithiophene based acceptors for the development of semiconducting acceptors with outstanding photovoltaic potential

“…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 − ] …”

Alteration of the central core of a DF-PCIC chromophore to boost the photovoltaic applications of non-fullerene acceptor based organic solar cells

“…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.…”