000167886 001__ 167886
000167886 005__ 20260122161101.0
000167886 0247_ $$2doi$$a10.1002/cssc.202502045
000167886 0248_ $$2sideral$$a147557
000167886 037__ $$aART-2025-147557
000167886 041__ $$aeng
000167886 100__ $$aSingh, Son
000167886 245__ $$aDecoding Fluorine Peripheral Substitution Impact in Zinc Phthalocyanines for Perovskite Solar Cells
000167886 260__ $$c2025
000167886 5203_ $$aWe designed six zinc phthalocyanine derivatives (ZnPc-1-ZnPc-6) as molecular semiconductors. By adjusting peripheral substituents with differing electron-donating and -withdrawing properties (-C(CH3)3, -O(CH2)CF3, -CF3), we rationalized solubility, energy levels, and molecular arrangement to influence interfacial charge dynamics and thus device performance. Among the derivatives, ZnPc-2 with three tert-butyl groups and a trifluoroethoxy provides favorable energy level alignment, better thin film coverage, and high conductivity suited to be used as hole-selective materials. When integrated into n-i-p architecture perovskite solar cells, it measures a power conversion efficiency approaches that of Spiro-OMeTAD under our lab conditions. ZnPc-2 showed ambient operational stability, maintaining around 80% of its initial J MPP over 24 h without encapsulation. Our combined theoretical and experimental assessment revealed detailed electro-optical properties to substantiate the influence of molecule design on the device performance. Specifically, three tert-butyl groups with a trifluoroethoxy arm outperform, evidencing molecular design as a strategy to modulate properties.
000167886 536__ $$9info:eu-repo/grantAgreement/ES/MICINN/PID2021-129085OB-I00$$9info:eu-repo/grantAgreement/ES/MICINN/PID2024-155430OB-I00$$9info:eu-repo/grantAgreement/ES/MICINN/PID2024-155562-I00
000167886 540__ $$9info:eu-repo/semantics/closedAccess$$aby$$uhttps://creativecommons.org/licenses/by/4.0/deed.es
000167886 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000167886 700__ $$aHernández, Adrián
000167886 700__ $$aOrtiz, Javier
000167886 700__ $$aKazim, Samrana
000167886 700__ $$aLezama, Luis
000167886 700__ $$aRuiz, Eliseo
000167886 700__ $$aSastre-Santos, Ángela
000167886 700__ $$aAhmad, Shahzada
000167886 773__ $$g19 (2025), 1-15$$pChemSusChem$$tChemSusChem$$x1864-5631
000167886 787__ $$tMaterial complementario$$whttps://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fcssc.202502045&file=cssc70371-sup-0001-SuppData-S1.pd
000167886 8564_ $$s3945580$$uhttps://zaguan.unizar.es/record/167886/files/texto_completo.pdf$$yVersión publicada
000167886 8564_ $$s2445789$$uhttps://zaguan.unizar.es/record/167886/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000167886 909CO $$ooai:zaguan.unizar.es:167886$$particulos$$pdriver
000167886 951__ $$a2026-01-22-16:09:41
000167886 980__ $$aARTICLE