Akademik Veri Yönetim Sistemi
NEW JOURNAL OF CHEMISTRY, cilt.47, sa.2, ss.812-827, 2023 (SCI-Expanded)
Seven novel organic compounds BHJ-i (i = 1-7) based on carrying 8-alkyl-8H-thieno [2,3-b] indole as a donor, thiophene as a bridge and different acceptors were used for bulk heterojunction organic solar cells (BHJ). The main objective of this work was to find a better acceptor for pi-conjugated molecules used in photovoltaic solar cells in order to improve their efficiency. The study was through DFT and TD-DFT quantum methods. Several optoelectronic properties of these materials, electronic properties (E-HOMO, E-LUMO, and E-gap), natural bond orbital (NBO) analysis, quantum chemical parameters (chemical hardness (eta), chemical potential (mu) and electronegativity (chi)), UV-vis spectra and the open-circuit photovoltage (V-oc), were calculated. We also developed the 3D-QSPR model based on CoMFA and CoMSIA approaches to predict the most important three-dimensional properties of the structure of 8-butyl-8H-thieno [2,3-b] indol-2-yl) thiophen-2-yl) methylene derivatives, which allowed us to design new molecules and optimize their properties for a high-performance V-oc. The results indicated that the molecules in this work exhibit a theoretical power conversion efficiency of 7%. Finally, due to 3D-QSPR results, we have designed 10 new molecules, which have very interesting V-oc values.