2024/06/03 by Satwik Ramanjanappa, Ramanjanappa, Satwik, Edward R Van Keuren +1
Chemistry · Materials Science · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Free Radicals and Antioxidants #Materials Science (cond-mat.mtrl-sci) #Nonlinear Optical Materials Research #Photochemistry and Electron Transfer Studies
paper · pdf · doi:10.48550/arxiv.2406.01039
openalex publication_date 2024/06/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the underlying mechanisms of charge transfer and transport. Here we present time dependent density-functional theory (TD-DFT) calculations of the energy levels of the donor-acceptor complexes perylene-TCNQ (7,7,8,8-tetracyanoquinodimethane) and hexamethylbenzene-chloranil. The calculations show a good match to the experimentally measured optical absorption spectra, and indicate that low energy CT absorption bands appear at the dimer/tetramer stage of cocrystal formation. We also report the degree of charge transfer for these complexes in various stoichiometries and compare them.