Density Functional Theory Study of Photodegradation and Fatigue-Resistance of Photochromic Materials for Optical Switching and Data Storage Applications
نویسندگان
چکیده
Photochromic compounds are promising materials for optoelectronic and photonic applications because of their ability to undergo change in color under UV/Vis illumination due to reversible chemical transition from open to closed ring isomers (photocyclization). The by-produc formation may lead to irreversible photodegradation of the material, called fatigue. We use Density Functional Theory methods to predict the rate for the by-product formation for 1,2-bis(2-methyl-5-phenyl-3-thienyl)perfluorocyclopentene (PFC-2) in order to estimate its fatigue resistance. We propose a mechanism of the photofatigue for PFC-2 and explain higher fatigue resistance for its derivative. The method can become a part of rational design strategy for the new photochromic materials.
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