Electronic densities of states of Silicon-Boron system

Author

Imai, Yoji ; Mukaida, Masakazu ; Ueda, Minoru ; Watanabe, Akio ; Kobayashi, Kiyoshi ; Tsunoda, Tatsuo

Author_Institution

AIST Tsukuba, Nat. Inst. Adv. Ind. Sci. Technol., Tsukuba, Japan

fYear

2001

fDate

2001

Firstpage

229

Lastpage

232

Abstract

In order to understand thermoelectric properties of Si-B alloys B ₃Si or B₄Si, B₆Si, B_nSi and β-rhombohedral boron (β-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 B₃Si (or B₄Si) could be predicted. B₆Si 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

Keywords

Fermi level; ab initio calculations; boron alloys; conduction bands; electronic density of states; localised states; pseudopotential methods; silicon alloys; thermoelectricity; valence bands; β-rhombohedral B; B; B₃Si; B₄Si; B₆Si; Fermi level; Si-B alloys; band-calculations; conduction band; first-principle pseudopotential method; interstitial sites; localized levels; partial occupancy; thermoelectric properties; valence band; Boron alloys; Conducting materials; Electrons; Filling; Quantum mechanics; Semiconductivity; Silicon alloys; Temperature; Thermal conductivity; Thermoelectricity;

fLanguage

English

Publisher

ieee

Conference_Titel

Thermoelectrics, 2001. Proceedings ICT 2001. XX International Conference on

Conference_Location

Beijing

ISSN

1094-2734

Print_ISBN

0-7803-7205-0

Type

conf

DOI

10.1109/ICT.2001.979875

Filename

979875