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

An WuYidan FanChangyuan TaoXiaoping ChenYannick J DappeJun DuQian Zhang
Published in: The journal of physical chemistry letters (2024)
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 C 6 H 14 S to 50.70 for C 16 H 34 S. 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.
Keyphrases
  • density functional theory
  • molecular dynamics
  • quantum dots
  • room temperature
  • highly efficient
  • molecular dynamics simulations