Quantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cells

Abstract

End-capped acceptors modification of fused ring electron acceptors (FREAs) is an attractive strategy to boost the optoelectronic and photovoltaic properties of the materials. FREAs are also proven beneficial due to their tremendous applications in organic solar cells (OSCs). Among fused-ring electronic species, small fullerene-free FREAs have already been drawn more attention due to their near-infrared sensitivity and constantly increasing efficiencies. Therefore, we have designed six new FREAs (K1-K6) having selenophene as π-bridge in between the central alkylated indaceno[1,2-b:5,6b]dithiophene (IDT) unit after the incorporations of various end-capped acceptors on to the recently synthesized IDT2SeC2C4-4F molecule. Structural-property relationship and photophysical and photovoltaic properties of newly designed molecules are studied with the help of density functional theory (DFT) and time-dependent DFT (TD-DFT). Certain critical specifications like frontier molecular orbitals (FMOs) alignment, density of states (DOS), absorption maxima, excitation energy, binding energy (BE) along with transition density matrix (TDM), and the specifically estimated reorganizational energy values of electron and hole and the open circuit voltages of newly designed molecules are computed and compared with reference molecule. Generally, a red-shifting absorption behavior of FREAs is considered the most important reason for their high efficiencies in OSCs. Our novel designed molecules exhibit red shift in absorption spectrum. Similarly, low excitation and binding energies of designed molecules offer improved power conversion efficiencies (PCEs) with highest possible charge photocurrent density (J sc ) in OSCs devices. Furthermore, study of PTB7-Th/K1 complex is also done in order to examine charge transfer between within complex. By introducing the efficient end-capped acceptor moieties in reference molecule, enhancement in charge mobilities is noted. The large open circuit voltage, low reorganizational energies, narrower highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy gap, lower binding and excitation energies, and

Discovery of versatile bat‐shaped acceptor materials for high‐performance organic solar cells ‐ a DFT approach

“…Previously, we have reported the zinc‐phthalocyanines, 34 as better performing photovoltaic materials for OSCs construction. Also, some bridge modifications have been reported earlier and our results obtained are much better 35‐37 . In the present work, we have designed eight new molecules ( X1‐X8) shown in Figures 1 and S1 (optimized geometries in Data S1) and examined their photovoltaic performance on different parameters.…”

“…Also, some bridge modifications have been reported earlier and our results obtained are much better. [35][36][37] In the present work, we have designed eight new molecules (X1-X8) shown in The results suggested that the newly designed molecules displayed better performance as photovoltaic material based on all the above-mentioned properties.…”

A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials

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“…The density of states (DOS) spectrum interpretation is a special criterion to estimate the working efficiency of a solar cell. , DOS shows the nature of all linking groups (that are present in a molecule) with charge-transfer behavior. DOS is a pure quantum mechanical technique which also estimates the presence of electron density per unit area in a molecule.…”