Effect of Chemical Modifications on the Electronic Transport Properties of the Optical Molecular Switch

Using first-principles density functional theory and nonequilibrium Green's function formalism, we investigate the effect of chemical modifications on the electronic transport properties of the dihydroazulene optical molecular switch. The molecule that comprises the switch can convert between the closed and the open forms upon photoexcitation. Theoretical results show that the chemical modifications play an important role in determining the switching behavior of such molecular device. This result reflects that the current ratio can be manipulated with the careful selection of the substituents and can provide fundamental guidelines for the design of functional molecular devices.

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