SP3S* Model
Basis
10-band model adding an excited s* orbital to the SP3 basis:
| Index | Anion | Cation |
|---|---|---|
| 1, 6 | $s$ | $s$ |
| 2, 7 | $p_x$ | $p_x$ |
| 3, 8 | $p_y$ | $p_y$ |
| 4, 9 | $p_z$ | $p_z$ |
| 5, 10 | $s^*$ | $s^*$ |
Parameters
Uses SP3SstarParams with 16 parameters, adding:
- On-site energies: Es* for each atom
- Hopping integrals: Vs*p and Vps*
Available Parameter Sources
| Source | Materials |
|---|---|
Vogl1983 | Si, Ge, C, Sn, SiC, GaAs, GaP, GaSb, AlAs, AlP, AlSb, InAs, InP, InSb, ZnSe, ZnTe |
Klimeck2000 | GaAs, GaP, GaSb, AlAs, AlP, AlSb, InAs, InP, InSb |
Key Feature
The excited s* orbital corrects the conduction band at the X point, enabling correct prediction of indirect band gaps in Si and Ge. This is the model introduced by Vogl, Hjalmarson, and Dow (1983).
Reference
- P. Vogl, H.P. Hjalmarson, J.D. Dow, "A semi-empirical tight-binding theory of the electronic structure of semiconductors," J. Phys. Chem. Solids 44, 365-378 (1983). DOI:10.1016/0022-3697(83)90064-1