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Non-fullerene-based organic solar cells comprise of good photochemical and thermal stability along with longer device lifetimes as compared to fullerene-based compounds. Five new non-fullerene donor molecules were designed keeping in view the excellent donor properties of 3-bis(4-(2-ethylhexyl)-thiophen-2-yl)-5,7-bis(2ethylhexyl) benzo[1,2-:4,5-c\u2032]-dithiophene-4,8-dione thiophene-alkoxy benzene-thiophene indenedione (BDD-IN) by end-capped modifications. Photovoltaic and electronic characteristics of studied molecules were determined by employing density functional theory (DFT) and time dependent density functional theory (TD-DFT). Subsequently, obtained results were compared with the reference molecule BDD-IN. The designed molecules presented lower energy difference (\u0394\u0395) in the range of 2.17\u20132.39\u00a0eV in comparison to BDD-IN (=\u20092.72\u00a0eV). Moreover, insight\u00a0from the frontier molecular orbital (FMO) analysis disclosed that central acceptors are responsible for the charge transformation. The designed molecules were found with higher \u03bb<jats:sub>max<\/jats:sub>values and lower transition energies than BDD-IN molecule due to stronger end-capped acceptors. Open circuit voltage (Voc) was observed in the higher range (1.54\u20131.78\u00a0V) in accordance with HOMO<jats:sub>donor<\/jats:sub>\u2013LUMO<jats:sub>PC61BM<\/jats:sub>by designed compounds when compared with BDD-IN (1.28\u00a0V). Similarly, lower reorganization energy values were exhibited by the designed compounds in the range of \u03bb<jats:sub>e<\/jats:sub>(0.00285\u20130.00370 E<jats:sub>h<\/jats:sub>) and \u03bb<jats:sub>h<\/jats:sub>(0.00847\u20130.00802 E<jats:sub>h<\/jats:sub>) than BDD-IN [\u03bb<jats:sub>e<\/jats:sub>(0.00700 E<jats:sub>h<\/jats:sub>) and \u03bb<jats:sub>h<\/jats:sub>(0.00889 E<jats:sub>h<\/jats:sub>)]. These measurements show that the designed compounds are promising candidates for incorporation into solar cell devices, which would benefit from better hole and electron mobility.<\/jats:p>","DOI":"10.1038\/s41598-021-01070-3","type":"journal-article","created":{"date-parts":[[2021,11,2]],"date-time":"2021-11-02T11:03:37Z","timestamp":1635851017000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":69,"title":["Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells"],"prefix":"10.1038","volume":"11","author":[{"given":"Muhammad","family":"Khalid","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad Usman","family":"Khan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Saeed","family":"Ahmed","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zahid","family":"Shafiq","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammed Mujahid","family":"Alam","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad","family":"Imran","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ataualpa Albert Carmo","family":"Braga","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad Safwan","family":"Akram","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2021,11,2]]},"reference":[{"issue":"10","key":"1070_CR1","doi-asserted-by":"publisher","first-page":"4124","DOI":"10.3390\/su5104124","volume":"5","author":"M Nilsson","year":"2013","unstructured":"Nilsson, M., Lucas, P. & Yoshida, T. 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