posted on 2024-02-29, 18:38authored byRinki Deka, Dhruba Jyoti Kalita
The design and development of novel
and efficient donor–π–acceptor
(D–π–A) type conjugated systems has attracted
substantial interest in the field of organic electronics owing to
their intriguing properties. In this paper, we have designed seven
new and efficient D–π–A type conjugated systems
(M1–M7) by a variety of π-linkers with triphenylamine
(TPA) as the electron donor and diphenyldiketopyrrolopyrrole (DPP)
as the electron acceptor using density functional theory (DFT) formalism
for organic solar cells (OSCs). The π-linker has been substituted
between the donor and acceptor for efficient electron transfer. Here,
our primary focus is on narrowing the highest occupied molecular orbital–lowest
unoccupied molecular orbital gaps, electronic transition, charge transfer
rate, reorganization energies, and the theoretical power conversion
efficiencies (PCEs). Our study reveals that the designed compounds
exhibit excellent charge transfer rates. The absorption properties
of the compounds have been examined using the time-dependent density
functional theory (TD-DFT) method. The TD-DFT study shows that compound
M2 possesses the highest absorption maxima with a maximum bathochromic
shift. For a better understanding of the electron transport process
of our designed compounds, we have designed donor/acceptor (D/A) blends,
and each of the developed blends (FREA/M1–M7) can encourage
charge carrier separation. According to the photovoltaic performance
of the D/A blends, compound FREA-M2, which has a theoretical PCE of
16.53%, is the most appealing choice for use in OSCs. We expect that
by thoroughly examining the relationship between structure, characteristics,
and performance, this work will serve as a roadmap for future research
and development of TPA-DPP-based photovoltaic materials.