Tight binding parameters for silicon surface
| Tight binding parameters for silicon surface |
Amritanshu Palaria, Alejandro Strachan, Gerhard Klimeck |
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Objective:
- Investigate the possibility of simulating surfaces and interfaces with empirical tight binding
Approach:
- Investigate sp3d5s* tight binding using bulk with strain parameters for Si slab with (100) surface
- Use GW results as benchmark
- Modify surface atom bulk parameters
- Check sensitivity of high symmetry points to bulk parameter modification
Results:
- Band-structure of Si(100) surface from TB with modified sigma parameters matches reasonably with GW results
Impact:
- Quick and scalable simulation of realistic electronic devices with surfaces or other non-bulk bonds e.g. interfaces
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Publications:
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Powerpoint slide as pdf or as image below.
