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Nonfullerene Near-Infrared Sensitive Acceptors "Octacyclic Naphtho[1,2-b:5,6-b] Dithiophene Core" for Organic Solar Cell Applications: In Silico Molecular Engineering.
| Content Provider | Europe PMC |
|---|---|
| Author | Sattar, Abdul Hussain, Riaz Ishaq, Sahar Assiri, Mohammed A. Imran, Muhammad Hussain, Ajaz Yawer, Mirza Arfan Jan, Saleem Yasir Mehboob, Muhammad Khalid, Muhammad Ayub, Khurshid |
| Copyright Year | 2022 |
| Abstract | End-capped modificationis an efficient approach for enhancingthe power conversion efficiency of organic solar cells (OSCs). Herein,five novel acceptor molecules have been designed by end-capper modificationof the recently synthesized molecule NTIC (R). Differentgeometric and photovoltaic properties like frontier molecular orbitalanalysis, absorption maximum, transition density matrix analysis,reorganizational energy, binding energy, oscillator strength, energyof excitation, and charge transfer analysis of designed and referencemolecules have been computed by employing density functional theoryand time-dependent density functional theory. Designed molecules expresseda narrow energy band gap (Eg) with red-shiftingin the absorption spectrum. Additionally, low excitation and bindingenergies are also noted in designed molecules. Excellent values ofhole and electron reorganizational energies suggested that designedmolecules are effective contributors to the development of the activelayer of the organic solar cells. Further, a complex study is alsoperformed for evaluation of charge transfer between the acceptor moleculeand the donor polymer. Results of all analyses recommended that designedmolecules are effective candidates for high-performance organic solarcell applications. |
| Journal | ACS Omega |
| Volume Number | 7 |
| PubMed Central reference number | PMC9118217 |
| Issue Number | 19 |
| PubMed reference number | 35601321 |
| e-ISSN | 24701343 |
| DOI | 10.1021/acsomega.2c01255 |
| Language | English |
| Publisher | American Chemical Society |
| Publisher Date | 2022-05-05 |
| 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 |
