Yaohua Tan

Parameterization of 2D materials

Motivation:

  • 2D materials like MoS2 are interested in recent device design, but TB parameters for device level simulation is required.
  • Extract TB parameters from DFT results (DFT energy bands & eigenfunctions)

Approach:

  • Basis transformation: Plane waves → localized orbitals
  • TB model: orthogonal TB model with 1st NNs Interactions
  • optimize TB orbitals and parameters to match ab-initio results. targets: ab-initio bands & wave functions.

Results:

  • Reasonable parameters and band structure is obtained;

Impact:

  • TB parameters for TMDs are obtained, device level calculations of TMD transistors are enabled.