Title :
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
Abstract :
In order to understand thermoelectric properties of Si-B alloys B 3Si or B4Si, B6Si, BnSi 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 B4 Si) 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;
Conference_Titel :
Thermoelectrics, 2001. Proceedings ICT 2001. XX International Conference on
Conference_Location :
Beijing
Print_ISBN :
0-7803-7205-0
DOI :
10.1109/ICT.2001.979875
