Hubbard NEGF Analysis of Photocurrent in Nitroazobenzene Molecular Junction

We present combined experimental and theoretical study of photo-induced current in molecular junctions consisting of monolayers of nitroazobenzene oligomers chemisorbed on carbon surfaces and illuminated by UV-Vis light through a transparent electrode. Experimentally observed dependence of the photocurrent on light frequency, temperature and monolayer thickness is analyzed within first principles simulations employing the Hubbard NEGF diagrammatic technique. We reproduce qualitatively correct behavior and discuss mechanisms leading to characteristic behavior of dark and photo-induced currents in response to changes in bias, frequency of radiation, temperature and thickness of molecular layer.