End-capped group manipulation of non-fullerene acceptors for efficient organic photovoltaic solar cells: a DFT study

Abstract

A series of acceptors, S1-S5, have been designed based on the acceptor-$\pi$-donor-$\pi$-acceptor (A-$\pi$-D-$\pi$-A) architecture by incorporating phenothiazine unit as the central donor unit. Density functional theory (DFT) and time-dependent density...

Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells

“…Harvesting and absorption of light energy are the central parameters that have gained momentum in photocurrent generation. The UV–visible spectra provide an insight into the electronic excitations and charge transfer analysis, so UV–visible spectra should be evaluated. , The absorption profile of newly engineered molecules (MPAM1 – MPAM12) was computed via the selected optimal DFT functional in the gaseous (Figure a) and solvent [dichloromethane (DCM)] phase as expressed in Figure b. The employment of solvent has red-shifted the λ max owing to the stabilization of delocalized π electrons.…”

“…In the current study, MEP simulations have been performed at an optimum DFT functional to determine the electrophilic and nucleophilic areas. The electrophilic region is symbolized by the red color, which epitomizes a negative value of electrostatic potential and an abundance of electrons in that region, while the green color transcribes an electrically neutral region, and the blue color represents a positive value of electrostatic potential and an absence of electrons, which transcribes the nucleophilic region. , …”

“…OPV systems are thought to be more compelling due to their flexible and tunable energy levels. In addition, OPVs’ surface morphology makes them more absorbent, and their high purity makes them more productive than inorganic alternatives. , The working efficiency of fullerene organic solar cells (OSCs) has grown by 11.7% over the past few decades . However, due to poor absorption in the visible region, small band gaps, and expensive sanitization and assembly, the non-fullerene (NF) alternative options got the lead in the last few decades. − The high synthetic flexibility, full spectral coverage, ease of structural adaptability, tunable optoelectronic properties, and low voltage losses of NFAs satisfied the shortages as well as empowered to accomplish the power conversion efficiencies (PCEs) of over 17 percent. − …”

Synthesis, characterization, DFT, and TD-DFT studies of (E)-5-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-diylbis(hydrogen sulfite)

“…Maliyappa et al, [13] conducted a combined experimental and theoretical studies of 6-Substituted benzothiazole based dispersed azo dyes. The quantum chemical studies (DFT) was utilized to further explain the structural properties of the compounds by using the DFT/B3LYP/6-311 ++ (d, p) level of theory [14][15][16][17]. Osman in 2017 theoretically studied the structure, reactivity, and optical properties of thiazole azo dyes by applying B3LYP, CAM-B3LYP, and wB97XD functionals with 6-311 ++ G** and aug-cc-pvdz basis sets [12,18].…”

Organic Photovoltaic Efficiency Predictor: Data-Driven Predictions of Power Conversion Efficiencies of Non-Fullerene Acceptor Organic Solar Cells

“…Figure 1 gives an overview of some of the descriptors examined in this study and their method of calculation. Some descriptors analyzed include the highest occupied molecular orbital, (HOMO), HOMO-1, lowest occupied molecular orbital (LUMO), LUMO+1 eigenvalues, energy level offsets between the donor and acceptor, optical band gap, transition energies, oscillator strengths, molecular planarity, [19][20][21] and conjugation length. 22 A complete list of descriptors and their explanations can be found in Note S2 in the SI.…”