A strategy to enhance <i>V</i><sub>OC</sub> of π-conjugated molecules based on thieno[2,3-<i>b</i>] indole for applications in bulk heterojunction organic solar cells using DFT, TD-DFT, and 3D-QSPR modeling studies
Rahma El Mouhi, Ossama Daouı, Asmae Fitri, Adil Touimi Benjelloun, Souad El Khattabi, Mohammed Benzakour, Mohammed Mcharfi, Mustafa Kurban
Abstract
The electronic structure and optical properties of eight novel molecules based on 8-alkyl-8 H -thieno[2,3- b ] indole was determined using density functional theory DFT, TD-DFT and 3D-QSPR.
Topics & Concepts
ChemistryIndole testConjugated systemMoleculeOrganic solar cellComputational chemistryStereochemistryOrganic chemistryPolymerOrganic Electronics and PhotovoltaicsConducting polymers and applicationsPerovskite Materials and Applications