The importance of organic electrochromic materials has grown considerably in recentdecades due to their application in smart window, automotive, and aircraft technologies. Theoreticalprediction of the optical properties should contribute to their better characterization and help theexplanation of the experimental data. By using various exchange–correlation functionals, we showhow density functional theory (DFT) and the related time-dependent formulation (TDDFT) are ableto correctly reproduce the spectrochemical properties of dithiolodithiole and thiophene organicelectrochromic systems.
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.
Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems
De Simone B C;Mazzone G;Marino T;Russo Nino;Toscano M
2017-01-01
Abstract
The importance of organic electrochromic materials has grown considerably in recentdecades due to their application in smart window, automotive, and aircraft technologies. Theoreticalprediction of the optical properties should contribute to their better characterization and help theexplanation of the experimental data. By using various exchange–correlation functionals, we showhow density functional theory (DFT) and the related time-dependent formulation (TDDFT) are ableto correctly reproduce the spectrochemical properties of dithiolodithiole and thiophene organicelectrochromic systems.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
