Exploration of the effect of multiple acceptor and π-spacer moieties coupled to indolonaphthyridine core for promising organic photovoltaic  properties: a first principles framework.

ABSTRACT: Herein, the indolonaphthyridine-based molecules (INDTD1-INDTD8) with A₁-π-A₂-π-A₁ configuration were designed by the end-capped modification of INDTR reference with various acceptors. The density functional theory (DFT) and time-dependent DFT (TD-DFT) analyses at M06/6-31G(d,p) level were reported in this research to explore their optoelectronic and photovoltaic features. Their geometrical structures were initially optimized at the afore-said level and followed by various calculations such as the frontier molecular orbitals (FMOs), UV-Visible, density of states (DOS), transition density matrix (TDM), binding energy (E_b), open circuit voltage (V_oc) and fill factor (FF). Moreover, their global reactivity parameters (GRPs) were depicted b

SUBMITTER: Khan M 

PROVIDER: S-EPMC11350145 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature