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First-principles calculation method for electron transport based on the grid Lippmann-Schwinger equation.

Yoshiyuki Egami1, Shigeru Iwase2, Shigeru Tsukamoto3

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Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|October 15, 2015
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We developed a novel real-space electron-transport simulator using the Lippmann-Schwinger equation. This method accurately models semiconductor-oxide interfaces and reveals defect impacts on leakage current.

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Area of Science:

  • Computational Physics
  • Materials Science
  • Quantum Mechanics

Background:

  • Accurate simulation of electron transport is crucial for semiconductor device design.
  • Existing methods often face numerical challenges, particularly for complex interfaces.
  • Understanding interface properties is key to controlling electronic behavior.

Purpose of the Study:

  • To develop a robust first-principles electron-transport simulator.
  • To investigate electron transport across semiconductor-oxide interfaces.
  • To analyze the impact of defects on leakage current.

Main Methods:

  • Implementation of a real-space finite-difference scheme for the Lippmann-Schwinger (LS) equation.
  • Development of a fully real-space-based LS (grid LS) method.
  • Utilizing ratio expression technique and analytical Green's function expressions to prevent numerical collapse.

Main Results:

  • The grid LS method successfully simulates electron transport properties.
  • Leakage current in (001)Si-SiO2 interfaces significantly increases with induced dangling-bond states.
  • Leakage current in (001)Ge-GeO2 interfaces shows insensitivity to dangling bond states.

Conclusions:

  • The developed grid LS method is a powerful tool for simulating electron transport.
  • Dangling bonds at semiconductor-oxide interfaces can critically affect device performance.
  • Interface-specific defect sensitivities highlight the importance of material choice in device engineering.