Abstract
The importance of organic electrochromic materials has grown considerably in recent decades due to their application in smart window, automotive, and aircraft technologies. Theoretical prediction of the optical properties should contribute to their better characterization and help the explanation of the experimental data. By using various exchange–correlation functionals, we show how density functional theory (DFT) and the related time-dependent formulation (TDDFT) are able to correctly reproduce the spectrochemical properties of dithiolodithiole and thiophene organic electrochromic systems.
Highlights
The electrochromism is the phenomenon associated to a persistent but reversible optical change produced by an electrochemically induced oxidation–reduction reaction [1,2,3]
A second class is instead characterized by materials with two redox states both absorbing in the visible spectrum region and presenting a change between two different colors
There is a third class in which there are more than two states with different absorption spectra and electronically accessible, generally called ‘multicolor electrochromic materials’ [7]
Summary
The electrochromism is the phenomenon associated to a persistent but reversible optical change produced by an electrochemically induced oxidation–reduction reaction [1,2,3]. A second class is instead characterized by materials with two redox states both absorbing in the visible spectrum region and presenting a change between two different colors. These materials can be used in devices such as displays [6]. X-ray, UV–Vis, cyclicand voltammetry characterization [12], a detailed atomistic explanation of their properties hasbeen not done This can This provide insights insights into the into the oxidation process on the π systems on the atoms.a For this oxidation process that could that occurcould on theoccur π systems or on the sulfuroratoms.
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