Electron–Hole Separation in Perylene Diimide Based Self-Assembled Nanostructures: Microelectrostatics Analysis and Kinetic Monte Carlo Simulations

Abstract

Electron-hole separation in self-assembled mesomorphic nanostructures composed of donor-acceptor (DA) co-oligomers is investigated by a combined microelectrostatics and Kinetic Monte Carlo study. The relevant DA dyads are based on perylene diimide (PDI) acceptor moieties covalently bound to fluorene-thiophene-benzothiadiazole donor moieties, which form highly ordered, stacked structural motifs upon self-assembly.

Role of Noncovalent Interactions in N,P-Functionalized Luminescent Carbon Dots for Ultrasensitive Detection of Moisture in D2O: Boosting Visible-NIR Light Sensitivity

“… , It can be visualized from the ESP map that our N,P-functionalized perylene model shows enhanced charge concentrations or charge separation unlike the N-functionalized perylene system (Figures d and S10). The charge separation can be observed in terms of a gradual color change from red (most negative) to blue (most positive) over the ESP map of our N,P-functionalized perylene model when going from the phosphorus to nitrogen group (Figure d). Therefore, the additional inclusion of phosphorus along with nitrogen in the PAH model system may create a better electrostatic interaction with both donor and acceptor species, resulting in greater noncovalent/hydrogen bonding abilities.…”

Solvent Effects on Ultrafast Charge Transfer Population: Insights from the Quantum Dynamics of Guanine‐Cytosine in Chloroform

“…To confirm this hypothesis, we plan to perform further tests in this direction in the near future on different MCs. We note that more sophisticated treatments of the electrostatic effects are possible, [61] and recent work has demonstrated their ability to calculate CT energies for a perylene diimide system [62] …”

“…We note that more sophisticated treatments of the electrostatic effects are possible, [61] and recent work has demonstrated their ability to calculate CT energies for a perylene diimide system. [62] …”

Solvent Effects on Ultrafast Charge Transfer Population: Insights from the Quantum Dynamics of Guanine‐Cytosine in Chloroform

“…We note that more sophisticated treatments of the electrostatic effects are possible, [61] and recent work has demonstrated their ability to calculate CT energies for a perylene diimide system. [62] Despite its focus on the ultrafast part of the photoactivated dynamics and the lack of the PT reactive channel, our simulations provide useful indications for the interpretation of the time resolved experiments on GC in chloroform. [23] Indeed, the population of GC-CT is a necessary step for the occurrence of PCET.…”