Density Functional Theory Study of Electronic Structure of Ga-P Co-Doped Ba8Cu6Ge40 Clathrate
Bulletin of Sanyo-Onoda City University Issue 7
Page 21-26
published_at 2024-03-31
Title
密度汎関数理論によるGa-P同時ドープBa8Cu6Ge40クラスレート の電子構造の研究
Density Functional Theory Study of Electronic Structure of Ga-P Co-Doped Ba8Cu6Ge40 Clathrate
Abstract
The effect of Ga−P co-doping on the electronic structure has been investigated for p-type clathrate thermoelectric semiconductor Ba8Cu6Ge40 by density functional theory (DFT) to study the possibility of carrier control. In Ba8Cu6Ge40, the Fermi energy EF lies in the valence band, and Ba8Cu6Ge40 is a p-type degenerate semiconductor. For Ga−P, Ga2−P, and Ga3−P co-doping, the EF lies in the conduction band, the energy gap, and the valence band, respectively, indicating that the p/n carrier type and carrier concentration change with the Ga/P ratio. In comparison with Ba8Cu6Ge40, the effect of Ga−P co-doping on the energy dispersion relation at the valence band edge is greater than that at the conduction band edge. Therefore, the effect on the effective mass is greater in the valence band than in the conduction band.
Source Identifiers
[PISSN] 2434-2866
Creator Keywords
Thermoelectric generation
Phonon Glass and Electron Crystal (PGEC)
Clathrate
Ba8Cu6Ge40
Electronic structure
Ga-P co-doping
Density functional theory (DFT)
熱電発電
フォノン・グラス・エレクトロン・クリスタル(PGEC)
クラスレート
Ba8Cu6Ge4
電子構造
Ga-P同時ドーピング
密度汎関数理論(DFT)
Languages
jpn
Resource Type
departmental bulletin paper
Publishers
Sanyo-Onoda City University
Date Issued
2024-03-31
File Version
Version of Record
Access Rights
open access