New Near-Infrared absorbing conjugated electron donor-acceptor molecules with fused tetrathiafulvalene- naphthalene diimide framework

Molecular materials that can absorb and emit light in the near-infrared (NIR) region are getting more and more attentions in many fields. In this paper, we report the synthesis, photophysical...

Theoretical modeling of Ring-Locked S-shaped acceptor molecules for High-Performance Organic Solar Cells

The introduction of a bridge element to covalently ring-lock the neighboring aryl or heteroaryl groups connected by a single bond has led to a variety of fascinating multifused ladder-type structures. Here, we have designed a new series of 2H-pyran containing tetracyclic dithienocyclopentapyran compounds (MMA1 to MMA3). Long conjugation at end-capped of designed systems enhances the power conversion efficiencies of non-fullerene-containing organic solar cells. Different geometric parameters of designed systems have been examined through density functional theory and time-dependent density function theory. Designed molecules expressed high absorption maxima values with a reduced energy bandgap. Open circuit voltage along with transition density matrix analysis recommended that charge transfer occurs from lower energy orbitals to higher energy orbitals. Reorganization energy analysis also suggested high charge mobility occurs from donor polymer to acceptor molecules. Results of all parameters advocated that designed molecules are potential candidates for high-performance organic solar cells.

Signatures of Quantum Interference in the Time Dependence of Charge Transfer in Donor–Bridge–Acceptor Molecules

Numerical solution of the time-dependent Schrödinger equation is combined with a statistical procedure for analyzing the time-dependent probability density to look for signatures of quantum phase interference in charge transfer across two donor–bridge–acceptor molecules. The results show a strong dependence of transfer time on relative phase in an initially localized state. Additionally, the transfer time shows a stronger dependence on molecular symmetry for asymmetric initial localizations than symmetric initial localizations.