中央研究院 原子與分子科學研究所

In this study, we explore photoinduced electron transport through a molecule weakly coupled to two electrodes by combining first-principles quantum chemistry calculations with a Pauli master equation approach that accounts for many-electron states. In the incoherent limit, we demonstrate that energy-level alignment of triplet and charged states plays a crucial role, even when the rate of intersystem crossing is much smaller than the rate of fluorescence. Furthermore, the field intensity dependence and an upper bound to the photoinduced electric current can be analytically derived in our model. Under an optical field, the conductance spectra (charge stability diagrams) exhibit unusual Coulomb diamonds, which are associated with molecular excited states, and their widths can be expressed in terms of energies of the molecular electronic states. This study offers new directions for exploring optoelectronic response in nanoelectronics.

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