Designing indacenodithiophene based non-fullerene acceptors with a donor–acceptor combined bridge for organic solar cells

Abstract

Non-fullerene small acceptor molecules have gained significant attention for application in organic solar cells owing to their advantages over fullerene based acceptors.

Designing Triphenylamine‐Configured Donor Materials with Promising Photovoltaic Properties for Highly Efficient Organic Solar Cells

“…[54] Initially, the reference R molecule is geometrically optimized on four different functionalities like B3LYP, [55] ωB97XD, [56] MPW1PW91 [57] and CAM-B3LYP [58] with 6-31G (d,p) level of DFT. [37,[59][60][61][62][63][64][65][66][67][68][69][70] Time-dependent density functional theory calculations are also performed for reference R at the same above-mentioned functionalities with the same basis set for stimulating absorption spectra. The calculated l max for R on four above mentioned functionalities with the same basis set in solvent phase is 404.54, 333.94, 391.41 and 337.80 nm while in the gas phase is 397.02, 329.32, 384.16 and 332.73 nm respectively.…”

Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells

“…The selection of best available level of theory and basis set was made by simulating the absorption spectrum (l max ) of reference compound (R) employing time dependent density functional theory (TD-DFT) calculations at B3LYP, CAM-B3LYP, MPW1PW91, uB97XD, LC-BLYP functionals and 6-31G(d,p), 6-311G(d,p) basis sets. [37][38][39][40][41][42][43][44] The l max of R obtained theoretically (in gas and solvent phase) was compared with the experimental data for validation of theoretical methods. [37][38][39][40][41][42][43][44] A good agreement with experimental l max value of R is shown by B3LYP/6-311G(d,p) level of theory.…”

A DFT study to probe homo-conjugated norbornylogous bridged spacers in dye-sensitized solar cells: an approach to suppressing agglomeration of dye molecules

“…Spirobiuorene has been used to design three-dimensional solar cells to prevent agglomeration of the dye molecules by modulating the acceptor groups to optimize PCE. [23][24][25][26][27] In this work, we report a new spacer to avoid the p-p aggregation of dye sensitizer molecules in DSSCs. The p spacer units have been replaced with the rigid s-homo-conjugated framework.…”

“…To support the FMO diagram, the total density of states and partial density of states (PDOS) have been calculated for all the studied dyes in CAM-B3LYP/6-31G(d) in THF using the CPCM solvent model. [23][24][25] The studied dye molecules (1-6) have been divided into three parts donor, spacer and acceptor units (Scheme 2). In PDOS spectra distribution pattern of donor, spacer and acceptor units are represented by red, green and blue lines, respectively (Fig.…”

“…50 Transition density matrix estimates the nature of transition and the TDM map can be employed to probe the possibility of excitation escaped from coulomb attraction. [24][25][26][27] The TDM absorption and emission are computed for S1 state in the same environment. TDM method is important to estimate electronic excitation interaction between different parts of dyes in excited state and hole localization.…”