Theoretical Study on the Rectifying Performance of Organoimido Derivatives of Hexamolybdates

We design a new type of molecular diode, based on the organoimido derivatives of hexamolybdates, by exploring the rectifying performances using density functional theory combined with the non‐equilibrium Green’s function. Asymmetric current–voltage characteristics were obtained for the models with an unexpected large rectification ratio. The rectifying behavior can be understood by the asymmetrical shift of the transmission peak observed under different polarities. It is interesting to find that the preferred electron‐transport direction in our studied system is different from that of the organic D‐bridge‐A system. The results show that the studied organic–inorganic hybrid systems have an intrinsically robust rectifying ratio, which should be taken into consideration in the design of the molecular diodes. A new type of molecular diode based on the organoimido derivatives of hexamolybdates is investigated using the first‐principles method. A high and robust rectification ratio is obtained for these organic–inorganic hybrid systems.