{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,3]],"date-time":"2026-11-03T15:04:32Z","timestamp":1793718272992,"version":"4.6.1"},"reference-count":103,"publisher":"American Chemical Society (ACS)","issue":"6","license":[{"start":{"date-parts":[[2024,2,2]],"date-time":"2024-02-02T00:00:00Z","timestamp":1706832000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100023674","name":"Deanship of Scientific Research, King Khalid University","doi-asserted-by":"publisher","award":["RGP2\/3\/44"],"award-info":[{"award-number":["RGP2\/3\/44"]}],"id":[{"id":"10.13039\/501100023674","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2024,2,13]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Nonfullerene-based organic solar cells can be utilized as favorable photovoltaic and optoelectronic devices due to their enhanced life span and efficiency. In this research, seven new molecules were designed to improve the working efficiency of organic solar cells by utilizing a terminal acceptor modification approach. The perceived A2\u2013D\u2013A1\u2013D\u2013A2 configuration-based molecules possess a lower band gap ranging from 1.95 to 2.21 eV compared to the pre-existing reference molecule (RW), which has a band gap of 2.23 eV. The modified molecules also exhibit higher \u03bbmax values ranging from 672 to 768 nm in the gaseous and 715\u2013839 nm in solvent phases, respectively, as compared to the (RW) molecule, which has \u03bbmax values at 673 and 719 nm in gas and chloroform medium, respectively. The ground state geometries, molecular planarity parameter, and span of deviation from the plane were analyzed to study the planarity of all of the molecules. The natural transition orbitals, the density of state, molecular electrostatic potential, noncovalent interactions, frontier molecular orbitals, and transition density matrix analysis of all studied molecules were executed to validate the optoelectronic properties of these molecules. Improved charge mobilities and dipole moments were observed, as newly designed molecules possessed lower internal reorganization energies. The open circuit voltage (Voc) of W4, W5, W6, and W7 among newly designed molecules was improved as compared to the reference molecule. These results elaborate on the superiority of these novel-designed molecules over the pre-existing (RW) molecule as potential blocks for better organic solar cell applications.<\/jats:p>","DOI":"10.1021\/acsomega.3c04970","type":"journal-article","created":{"date-parts":[[2024,2,2]],"date-time":"2024-02-02T12:09:15Z","timestamp":1706875755000},"page":"6403-6422","source":"Crossref","is-referenced-by-count":27,"title":["Designing Thieno[3,4\u2011\n                    <i>c<\/i>\n                    ]pyrrole-4,6-dione\nCore-Based, A2\u2013D\u2013A1\u2013D\u2013A2\u2011Type Acceptor Molecules for Promising Photovoltaic\nParameters in Organic Photovoltaic Cells"],"prefix":"10.1021","volume":"9","author":[{"given":"Tanzeela","family":"Noor","sequence":"first","affiliation":[{"name":"University of Agriculture , , ,","place":["Faisalabad, Pakistan, 38000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2446-6740","authenticated-orcid":true,"given":"Muhammad","family":"Waqas","sequence":"additional","affiliation":[{"name":"University of Agriculture , , ,","place":["Faisalabad, Pakistan, 38000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4368-8269","authenticated-orcid":true,"given":"Mohamed","family":"Shaban","sequence":"additional","affiliation":[{"name":"Islamic University of Madinah , , ,","place":["Madinah, Saudi Arabia, 42351"]},{"name":"Beni-Suef University , , ,","place":["Beni-Suef, Egypt, 62514"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shanza","family":"Hameed","sequence":"additional","affiliation":[{"name":"University of Agriculture , , ,","place":["Faisalabad, Pakistan, 38000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"family":"Ateeq-ur-Rehman","sequence":"additional","affiliation":[{"name":"University of Agriculture , , ,","place":["Faisalabad, Pakistan, 38000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Samia Ben","family":"Ahmed","sequence":"additional","affiliation":[{"name":"King Khalid University , , P.O. Box 9004 , ,","place":["Abha, Saudi Arabia, 61421"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"H. A.","family":"Alrafai","sequence":"additional","affiliation":[{"name":"King Khalid University , , P.O. Box 9004 , ,","place":["Abha, Saudi Arabia, 61421"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sameerah I.","family":"Al-Saeedi","sequence":"additional","affiliation":[{"name":"Princess Nourah Bint Abdulrahman University , , P.O. Box 84428 , ,","place":["Riyadh, Saudi Arabia, 11671"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4819-2040","authenticated-orcid":true,"given":"Mahmoud A. A.","family":"Ibrahim","sequence":"additional","affiliation":[{"name":"Minia University , , ,","place":["Minia, Egypt, 61519"]},{"name":"University of KwaZulu-Natal , , Westville Campus , ,","place":["Durban, South Africa, 4000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"N. M. 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