Electronic densities of states of Silicon-Boron system

Abstract

In order to understand thermoelectric properties of Si-B alloys B/sub 3/Si or B/sub 4/Si, B/sub 6/Si, B/sub n/Si and /spl beta/-rhombohedral boron (/spl beta/-B), band-calculations have been attempted using a first-principle pseudopotential method. For P-B, partial occupancy of interstitial sites would be required to explain the generation of localized levels between the gap of the conduction band and valence band. Semiconducting nature of B/sub 3/Si (or B/sub 4/Si) could be predicted. B/sub 6/Si has definite DOS values at its Fermi level. The localization of the wavefunction by disordered arrangement of the atoms would play an essential role for its electronic properties.