Electron
Transport Properties of Diarylethene Photoswitches
by a Simplified NEGF-DFT Approach
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Abstract
A homemade program called FOXY has
been used for the theoretical
investigation on the conducting properties of two diarylethene based
molecules, which, according to recent literature data, can act as
photoswitches. FOXY uses a simplified method relying on NEGF theory
coupled to DFT calculations and using a suitable electric field to
mimic the bias voltage, together with a simple representation of the
electrodes. The results confirm the experimental findings and are
rationalized by analyzing the space extension of the pertinent molecular
orbitals in the ON and OFF electronic states and confirm the FOXY
program as a cheap and reliable code to be used in the field of molecular
electronics