{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,20]],"date-time":"2026-10-20T06:46:25Z","timestamp":1792478785646,"version":"4.5.0"},"reference-count":53,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2025,4,2]],"date-time":"2025-04-02T00:00:00Z","timestamp":1743552000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Chungnam National University Research Grant"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>In recent years, extensive research has been conducted with the aim of developing non-fullerene acceptors as they have a promising ability to drive the development of cost-effective and highly efficient organic solar cells (OSCs). By harnessing the potential of rhodanine-flanked non-fullerene acceptors (NFAs), we proposed eight new A-D-A type NFAs (SBA1\u2013SBA8) through precise end-cap modifications on both sides of the bridging-core unit. We performed various advanced quantum chemical analyses to unveil these designed materials\u2019 potential and compared them with the synthetic reference molecule (R). The proposed NFAs series presented lower binding and excitation energy, along with narrower energy gaps of 2.11 eV and enhanced absorption at 671.20 nm and 719.88 nm in gaseous and chloroform environments, respectively. Furthermore, the optoelectronic and photophysical characterizations related to the electrostatic potential, density of states, reorganization energy of electron and hole mobilities, and transition density matrix analysis reveal that these materials could be efficiently used as acceptor materials for efficient organic photovoltaics. Additionally, to check the impact of charge transfer at the donor: acceptor (D: A) interface, we studied the PTB7-Th:SBA1 D:A analysis and demonstrated a remarkable interface charge transfer phenomenon. Therefore, the engineered SBA1\u2013SBA8 NFAs represent a significant advancement as sustainable and effective options for developing high-performance OSCs.<\/jats:p>","DOI":"10.3390\/ijms26073314","type":"journal-article","created":{"date-parts":[[2025,4,2]],"date-time":"2025-04-02T16:19:16Z","timestamp":1743610756000},"page":"3314","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["Deciphering the Role of Rhodanine Flanked Non-Fullerene Acceptor Molecules for Efficient Organic Photovoltaics"],"prefix":"10.3390","volume":"26","author":[{"given":"Zobia","family":"Irshad","sequence":"first","affiliation":[{"name":"Graduate School of Energy Science and Technology, Chungnam National University, Daejeon 34134, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-3652-0499","authenticated-orcid":false,"given":"Muzammil","family":"Hussain","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Okara, Okara 56300, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Riaz","family":"Hussain","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Okara, Okara 56300, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9224-3824","authenticated-orcid":false,"given":"Muhammad","family":"Adnan","sequence":"additional","affiliation":[{"name":"Graduate School of Energy Science and Technology, Chungnam National University, Daejeon 34134, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,4,2]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"9315","DOI":"10.1021\/acsami.4c19107","article-title":"Rhodanine Substitution of Asymmetric Nonfullerene Acceptors for High-Performance Organic Solar Cells","volume":"17","author":"Li","year":"2025","journal-title":"ACS Appl. 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