학술논문
Chemical Tuning and Absorption Properties of Iridium Photosensitizers for Photocatalytic Applications
Document Type
article
Author
Source
Inorganics, Vol 5, Iss 2, p 23 (2017)
Subject
Language
English
ISSN
2304-6740
Abstract
Cyclometalated Ir(III) complexes are of particular interest due to the wide tunability of their electronic structure via variation of their ligands. Here, a series of heteroleptic Ir-based photosensitizers with the general formula [Ir(C^N)2(N^N)]+ has been studied theoretically by means of an optimally-tuned long-range separated density functional. Focusing on the steady-state absorption spectra, correlations between the chemical modification of both ligand types with the natures of the relevant dark and bright electronic states are revealed. Understanding such correlations builds up a basis for the rational design of efficient photocatalytic systems.