Molecular Diodes Induced by a Schottky Barrier with a Gold-Silicon Doped Electrode

To create complementary metal oxide semiconductor compatible molecular devices, more insights into the electrode property regarding its metal/semiconductor doping level and creating a functional molecular device are required. In this work, we constructed an EGaIn/alkanethiol/Au-Si molecular diode (with a rectification ratio R of 50.70) induced by Schottky barriers within a gold-silicon doped electrode instead of the functional property of molecules. The relationship between the rectification ratio and the number of methylene units in alkanethiol was analyzed, revealing a gradual increase in the ratio from 3.33 for C₆H₁₄S to 50.70 for C₁₆H₃₄S. The rectification ratio of the junction is well modulated by the temperature due to the change in the Schottky barrier. Such a mechanism is explained by the energy band diagrams of the surface space charge region and a combination of density functional theory and Keldysh-Green formalism calculations.