Computational Investigation of Near-Infrared-Absorbing Indeno[1,2-b]indole Analogues as Acceptors in Organic Photovoltaic Devices.

Content Provider	Europe PMC
Author	Alarfaji, Saleh S. Fatima, Doua Ali, Bakhat Sattar, Abdul Hussain, Riaz Ayub, Khurshid
Copyright Year	2022
Abstract	Organic solar cells (OSCs) with fullerene-free acceptorshave recentlybeen in high demand in the solar cell market because OSCs are lessexpensive, more flexible, long-lasting, eco-friendly, and, most importantly,have better photovoltaic performance with a higher PCE. We used INTICas our reference R molecule and designed five new molecules DF1–DF5from this R molecule. We attempted to test the power conversion efficienciesof five designed novel molecules, DF1–DF5. Therefore, we comparedthe PCE values of DF1–DF5 with that of R. We used a varietyof computational techniques on these molecules to achieve this goal.Among the designed molecules, DF5 proved to be the best due to itslowest H–L bandgap energy Eg (1.82eV), the highest value of λmax (844.58 nm) withindichloromethane, the lowest excitation energy (1.47 eV), and the lowestoscillator strength value. The newly designed molecule DF2 exhibitedthe highest dipole moment (21.98 D), while DF3 displayed the minimumbinding energy (0.34 eV) and the highest Voc value (1.37 V) with HOMOdonor–LUMOacceptor. According to the partial density of states (PDOS) and transitiondensity matrix (TDM) analysis, DF2 and DF5 exhibited the best results.Charge-transfer (CT) analysis of the blend DF5 and PTB7-Th confirmedthe accepting nature of the DF5 molecule. These findings show thatby modifying the end-capped units, we can create customized moleculeswith improved photovoltaic properties. These findings also show thatwhen compared with R, all of the designed molecules DF1–DF5have improved optoelectronic properties. As a result, it is stronglyadvised to employ these conceptualized molecules in the practicalsynthesis of organic solar cells (OSCs).
Journal	ACS Omega
Volume Number	8
PubMed Central reference number	PMC9835169
Issue Number	1
PubMed reference number	36643501
e-ISSN	24701343
DOI	10.1021/acsomega.2c06878
Language	English
Publisher	American Chemical Society
Publisher Date	2022-12-28
Access Restriction	Open
Rights License	Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/). © 2022 The Authors. Published by American Chemical Society
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering