Tuning of optoelectronic properties of triphenylamines-based donor materials for organic solar cells

Abstract

In the present study, four molecules have been designed by substituting various acceptor moieties around the triphenylamine donor moiety like 2-cyano acrylic acid (R), 2-methylene malonitrile (M1), 2-cyano acrylic acid methyl ester(M2), 2-(2-methylene-3-oxo-indan-1-ylidene)-malonitrile (M3), 2-(6,7-difluoro-2-methylene-3-oxo-indan-1-ylidene)-malonitrile (M4), respectively. CAM-B3LYP/6-31G (d, p) level of theory by using density functional theory (DFT) has been used for the investigation of optoelectronic properties of four new triphenylamine (TPA)-based donor materials (M1–M4) for organic solar cells. In comparison with the recently reported reference molecule, the optoelectronic properties of designed molecules were evaluated. M4 showed absorption maxima at 520[Formula: see text]nm due to extended conjugation with bridged thiophene group. Results of reorganization energy calculations also favor M4 exhibiting highest transfer rate of hole as depicted from its low reorganization energy of hole ([Formula: see text].

Molecular Modeling of Pentacyclic Aromatic Bislactam-Based Small Donor Molecules by Altering Auxiliary End-Capped Acceptors to Elevate the Photovoltaic Attributes of Organic Solar Cells

“…In addition, the Mulliken’s charge distribution through the DOS is assessed for PCLR and the newly constructed moieties PCLM1–PCLM5 at the MPW1PW91/6-31G** level. 32 The DOS graphs of the newly fabricated moieties PCLM1–PCLM5 were compared with that of the reference PCLR to analyze the endowment of fragments to the maximum absorption and charge density. In the DOS graphs, the negative values on the x -axis showed the HOMO energy level and positive values showed LUMO energy levels, whereas the relative intensity of charge density was placed along the y -axis.…”

Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach

“…14,62 E b = E H–L − E opt where E b is the binding energy, E H–L is the bandgap and E opt is the first excitation energy. 65,66 The computed results of binding energy are presented in Table 7.…”

DFT and TD-DFT studies of new triphenylamine-based (D–A–D) donor materials for high-efficiency organic solar cells

“…Fundamentally, there are three types of photovoltaic solar cells: (1) inorganic solar cells with silicon semiconducting materials, (2) organic solar cells with polymer and tiny acceptor moieties, and (3) hybrid solar cells (combined organic and inorganic materials) [11]. Photovoltaic devices used silicon as the semiconducting material in early investigations, now accessible on the market.…”

“…10 Fundamentally, there are three types of photovoltaic solar cells: (1) inorganic solar cells with silicon semiconducting materials, (2) organic solar cells with polymer and tiny acceptor moieties, and (3) hybrid solar cells (combined organic and inorganic materials). 11 Photovoltaic devices used silicon as the semiconducting material in early investigations, now accessible on the market. With a maximum power conversion efficiency (PCE), silicon-based photovoltaic solar cells exhibited reduced toxicity, high abundance, high efficiency, and high thermal security, 12 but they had certain disadvantages such as rigidity, high price, and non-tunable energy levels.…”