Quantum mechanical modeling of fused rings-based small-donor molecules with enhanced optoelectronic attributes for high performance organic photovoltaic cells

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

“…Hydrogen atoms are disfavored due to their negligible influence on electrostatic interactions . The gradient bar on the right side of TDM plots shows charge density from zero electronic (blue) to high electronic (red) density …”

“…61 The gradient bar on the right side of TDM plots shows charge density from zero electronic (blue) to high electronic (red) density. 65 It can be seen from TDM graphs that a prominent offdiagonal charge density is present and diagonal in RM and all of the examined molecules (AM1−AM6). These pictures demonstrated the systematic conjugation of an end-group acceptor with a central core, elaborating the sequential transition of electrons from the donor to the acceptor part of the molecules.…”

Exploring the Electronic, Optical, and Charge Transfer Properties of A-D-A-Type IDTV-ThIC-Based Molecules To Enhance Photovoltaic Performance of Organic Solar Cells

“…In addition, the DOS analysis was performed via PyMOlyze 1.1 software, which assisted in prospecting the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) density in donor and acceptor regions of all these molecules. Likewise, the transition density matrix (TDM) analysis was executed using the Multiwfn 3.8 program to probe the donor-to-acceptor electronic transitions.…”

“…A-D-A type molecules possess higher intramolecular charge transfer (ICT) attributed to the highly delocalized structure of HOMO and substantial electron density at the terminal acceptors . The seven planned molecules with varying acceptors are DT1 having (1-dicyanomethylene-2-methylene-3-oxo-indan-5,6-dicarbonitrile) in the acceptor region, DT2 having (2-(5,6-difluoro-2-methylene-3-oxo-indan-1-ylidene)-malononitrile) as the terminal acceptor, DT3 having (2-(2-methylene-3-oxo-2,3-dihydro-cyclopenta­[ b ]­naphthalen-1-ylidene)-malononitrile) at terminals, DT4 with (2-(6-Methylene-7-oxo-6,7- dihydro-1-thia- s -indacen-5-ylidene)-malononitrile) as the terminal acceptor group, DT5 having (2-(1-Methylsulfanyl-6-oxo-5,6- dihydro-cyclopenta­[ c ]­thiophen-4-ylidene)-malononitrile) in the acceptor region, DT6 having (2-(1-chloro-5-methylene-6-oxo-5,6-dihydro-cyclopenta­[ c ]­thiophen-4-ylidene)-malononitrile) at edges, and DT7 containing (2-(2-Bromo-7-oxo-6,7- dihydro-1-thia- s -indacen-5-ylidene)-malononitrile) in the acceptor region. − These end-group acceptors have higher conjugation and are electronegative as well. Therefore, they can boost various optoelectronic features of OSCs.…”

Divergent Synthesis and Semiconductor Properties of Dithienobenzothiazoles with S•••N and S•••S Interactions Controlling Molecular Arrangement in Crystal

“…Organic semiconductors (OSCs) [1], [2] are employed in various electronic applications including organic light-emitting diodes, [3] organic photovoltaic cells, [4] and organic field-effect transistors (OFETs). [5][6] [7][8][9] [10] Thermal stability is important in producing thin-film of organic semiconductors.…”