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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.
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