Banana-Shaped Nonfullerene Acceptor Molecules for Highly Stable and Efficient Organic Solar Cells

Abstract

We efficiently designed and theoretically characterized five (LE1–LE5) new nonfullerene acceptor (NFA) molecules for organic solar cell (OSC) applications. These designed molecules have great potential to further improve the power conversion efficiency (PCE) of OSC devices. The designing of these molecules has been done by incorporating various end-capped units on the reference molecule (CH1007) to further improve the photovoltaic performances of the materials. The theoretical characterization of these designed (LE1–LE5) materials has been carried out along with the reference (R) molecule to explore their structure–property relationship and photovoltaic and optoelectronic characteristics by various density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches. Furthermore, narrower band gaps and highly red-shifted absorption behavior in contrast to R have been realized among all newly designed (LE1–LE5) materials. Therefore, these NFA materials can be efficiently applied to fabricate OSC devices after blending with any suitable band gap polymer (PTB7-Th) material. Our investigations have confirmed that the designed nonfullerene acceptors (NFAs) (LE1–LE5) could be suitable candidates to achieve excellent device performances and offer significant directions to design effective NFAs for efficient OSCs.

Donor moieties with D–π–a framing modulated electronic and nonlinear optical properties for non-fullerene-based chromophores

“…The above-mentioned simulated bond angles were observed to be in good agreement with the literature values. 37 DFT-based calculations were performed using the optimized geometries of FH and FHD1–FHD6 for exploration of their important quantum chemical properties, such as linear polarizability, first and second hyperpolarizabilities, UV-Vis analysis, frontier molecular orbital (FMO), natural bond orbital (NBO), density of states (DOS), transition density matrix (TDMs), and molecular electrostatic potential (MEP) ( Fig. 1 ).…”

Impact of various heterocyclic π-linkers and their substitution position on the opto-electronic attributes of the A–π–D–π–A type IECIO-4F molecule: a comparative analysis

“…These three-dimensional colored clouds around the molecules show a range of colors between two extremities of red and blue, where blue shows the maximum potential and red signifies the minimum potential. 57 The red-colored areas are electron-deficient and thus are effective sites for the attack of an incoming nucleophile, while the blue-colored zones due to them being electron-rich acts as the sites of attack of an electrophile. The green-colored areas in the MESPs demonstrate the neutral or zero potential areas.…”

Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis

“…The following equation is proved useful for the study of interactions and second‐order Fock Matrix. [ 47,72–77 ] …”