Compact empirical tight-binding models for the conduction band of 4H-SiC considering the floating nature of electronic states

Abstract We have developed compact empirical tight-binding (TB) models to describe the conduction band of 4H-SiC. Our models uniquely account for the floating nature of electronic states by employing four fictitious s-orbitals. These orbitals are strategically placed away from atomic sites, at locations where the 4H-SiC conduction band minimum exhibits significant wavefunction amplitudes. Despite their compact 4 × 4 TB Hamiltonian matrix, these models precisely reproduce crucial features of the conduction band with exceptionally low computational demands. This efficiency, stemming from their small Hamiltonian matrix, makes our proposed models ideal for transport simulations.