Charge transfer in organic molecules for solar cells: theoretical perspective

Abstract

This tutorial review primarily illustrates rate theories for charge transfer and separation in organic molecules for solar cells. Starting from the Fermi's golden rule for weak electronic coupling, we display the microcanonical and canonical rates, as well as the relationship with the Marcus formula. The fluctuation effect of bridges on the rate is further emphasized. Then, several rate approaches beyond the perturbation limit are revealed. Finally, we discuss the electronic structure theory for calculations of the electronic coupling and reorganization energy that are two key parameters in charge transfer, and show several applications.

Photoactive layer based on T-shaped benzimidazole dyes used for solar cell: from photoelectric properties to molecular design

“…Among three dyes, T-shaped dye7a obtained the highest overall conversion efficiency (5.01%). In this article, we performed a detailed calculation to investigate optical absorption13 and charge transfer1415 and recovery under surface and electrolytic. The relationship between structure and performance has been revealed.…”

A simplified approach for the coupling of excitation energy transfer

“…To correctly describe the dimeric mixed states, one has to incorporate the coupling between Frenkel excitons and between FEs and CTEs. The mixing degree between FEs and CTEs, the energy spacing and the order of dark/bright exciton of dimer are determined by the excitation energies of FEs and CTEs and their coupling values as well [11][12][13][14][15].…”

Communication: Charge-transfer rate constants in zinc-porphyrin-porphyrin-derived dyads: A Fermi golden rule first-principles-based study

“…[14][15][16][17][18][19][20][21] In these complex systems, a molecular perspective 22,23 on the relevant structure-function relationships is essential for tuning the kinetics of key processes. 7,22,[24][25][26] For example, interfacial CT processes across donor-acceptor pairs were shown to play a crucial role in determining the optoelectronic conversion efficiency of organic semiconductor-based devices.…”