高性能熱電カルコゲニドの発見 信頼性の高い高通量材料のスクリーニング
Lili Xi1, Shanshan Pan2, Xin Li1
1Materials Genome Institute , Shanghai University , 99 Shangda Road , Shanghai 200444 , China.
Journal of the American Chemical Society
|August 9, 2018
まとめ
高通量スクリーニングにより,有望な熱電気材料が特定されました. ダイヤモンドのようなカルコゲニド,特にCdIn2Te4は,ZT値が1.0を超える効率的なエネルギー変換の可能性を示しています.
科学分野:
- 材料科学
- 固体物理学
- コンピューター・マテリアル・デザイン
背景:
- 高通量 (HTP) 材料の設計は,新しい機能材料の発見を加速します.
- 熱電性材料はエネルギー変換のアプリケーションに不可欠です.
- ダイヤモンドのようなカルコゲニドは有望な材料のクラスです.
研究 の 目的:
- ダイヤモンドのような構造を持つ熱電カルコゲニドのHTPスクリーニングを行う.
- HTPの電気輸送計算の精度を評価し改善する.
- 高い功率因数とZT値を持つ新しい熱電気材料を特定する.
主な方法:
- HTPの材料設計のために材料情報学プラットフォーム (MIP) を利用した.
- 電気輸送の予測を改善するために,リラクゼーション時間を計算するための効率的な方法を使用しました.
- 1:2:4の原子比で,ダイヤモンドのようなカルコゲニドを調査した.
主要な成果:
- 10μW/cm·K2を超える潜在的な功率因数を持つ化合物.
- 1:2:4のカルコゲニドを 発見した. 優れた電気伝送特性がある.
- 実験的に検証されたCdIn2Te4とその変異は,ピークZT>1.0を達成します.
- 同じアニオン亜網内の一般導電ネットワークと類似のピサレンコ関係が明らかになった.
- 電力因子の信頼性の高い指標として輸送配分機能を実証した.
結論:
- HTPスクリーニングは,高性能の熱電性材料を特定するのに有効です.
- ダイヤモンドのようなカルコゲン化物,特にCdIn2Te4は,熱電学的用途に重要な希望を示しています.
- 開発された方法と特定された材料の傾向は,材料情報学の分野を前進させる.
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