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URIhttp://ypir.lib.yamaguchi-u.ac.jp/tr/metadata/110
タイトル非平衡グリーン関数法を活用した密度汎関数理論に基づくナノギャップを有するシリコン・クラスレート・ナノ構造の輸送特性
タイトル別表記Transport Properties of Nanoscale Systems with Nanogap for Silicon Clathrate on Density Functional Theory and Non-Equilibrium Green’s Function Method
作成者阿武, 宏明
作成者ヨミアンノ, ヒロアキ
作成者別表記ANNO, Hiroaki
著者キーワードThermoelectric power generation
Phonon Glass and Electron Crystal (PGEC)
Clathrate
Ba8Au6Si40
Electron transport properties
Density functional theory (DFT)
Non-equilibrium Green’s function (NEGF) method
資料タイプtext
ファイル形式application/pdf
内容記述(抄録等) Recently, nanostructured materials or nanocomposites, rather than thin films or superlattices, are of increasing interest in creating a new material with high thermoelectric figure of merit. The approach of nanoscale control of materials by introducing nanostructures, such as nanoinclusions, nanointerfaces, etc., may have a significant influence on the transport properties due to the energy filtering effect of the potential barrier at interfaces, or strong scattering effect of phonons and/or carriers at interfaces, whose density increases with decreasing size of structure. On the other hand, it is also of importance to elucidate the mechanism of enhancement in the Seebeck coefficient for nanostructured material systems. The density functional theory (DFT) using non-equilibrium Green’s function (NEGF) method may be a powerful tool to calculate the transport properties of nanoscale systems. There are, however, few studies of nanoscale system for thermoelectric clathrates by DFT using NEGF method. Thus, we adopt the DFT using NEGF method to calculate the transport properties of nanoscale system of Ba8Au6Si40/nanogap/Ba8Au6Si40, where nanogap acts as a potential barrier, as a model of nanoscale clathrate Ba8Au6Si40 system, to investigate the effect of nanointerface on the transport properties of thermoelectric clathrates. For Ba8Au6Si40/nanogap/Ba8Au6Si40 system, the Seebeck coefficient value at EF is greatly enhanced. The electrostatic potential difference was found to be large at the nanogap for Ba8Au6Si40/nanogap/Ba8Au6Si40 system. The calculation suggests that the potential barriers at nanointerface, such as grain boundary, have a significant influence on the Seebeck coefficient. We also discuss the effect of nanointerface on the electron and thermal conductance.
出版者山陽小野田市立山口東京理科大学
出版者ヨミサンヨウオノダシリツ ヤマグチトウキョウリカダイガク
Nii資料タイプ紀要論文
本文言語jpn
ISSN2434-2866
掲載誌名山陽小野田市立山口東京理科大学紀要
4
開始ページ7
終了ページ15
発行日2021-03-31
著者版/出版社版出版社版
リポジトリIDSU10004000002
ファイルSU10004000002.pdf ( 5.0MB ) 公開日 2021-06-30
地域区分山口東京理科大学