電子材料の合理的な検索におけるスクリーンとしての介電性行動:金属ピニクチド硫酸塩
Xin He1, David J Singh2, Patsorn Boon-On3
1State Key Laboratory of Superhard Materials, Key Laboratory of Automobile Materials of MOE, and School of Materials Science , Jilin University , Changchun 130012 , China.
Journal of the American Chemical Society
|December 6, 2018
まとめ
ダイエレクトリック特性は,新しい電子半導体を効果的にスクリーニングできます. この研究では,高い介電定数と有望な電子および熱電学的応用を持つ金属プニクチド三元硫酸塩を特定しました.
科学分野:
- 材料科学
- 固体物理学
- 半導体物理学
背景:
- 半導体性能にとって介電性スクリーニングは極めて重要であり,ハリドペロブスキットで見られるように,キャリアの分散と欠陥によるトラッピングを緩和します.
- しかし,新型電子半導体材料を発見する際の主要なスクリーニング基準として,介電性能は十分に活用されていない.
- 金属-プニクチド三元硫酸塩は,特にBiまたはSbを含むものは,ほとんど未調査の材料のクラスを表します.
研究 の 目的:
- 新しい電子半導体材料を識別するためのスクリーニングツールとして介電特性を使用する可能性を調査する.
- Bi や Sb を含有する金属プニクチド三元硫酸塩の電子的および熱電気的性質を調査する.
- これらの材料の高い介電定数と結晶構造を相関させる化学規則を確立する.
主な方法:
- 金属-プニクチド三元硫黄族内の介電特性に焦点を当てた材料の検索を行いました.
- 電子帯構造を分析し,クロスギャップのハイブリッド化を特定し,ボーン効果電荷を計算した.
- 構造と性質の関係,特に介電定数を決定する際のプニクトゲン-カルコゲン結合の役割について調査した.
- 低効果質量,高介電定数,熱電位に評価された化合物.
主要な成果:
- 多くの金属-プニクチド三元硫酸塩における重要なクロスギャップ混合化が特定され,ボーン効果電荷と介電定数が強化された.
- プニクトゲン-カルコゲン結合の接続性を高い介電定数と結びつける化学規則を確立した.
- 低効果質量と高い介電常数との組み合わせを示すいくつかの化合物を発見し,電子アプリケーションに適していることを示した.
- 熱電材料の有望な候補を特定した.
- Sn-Sb-S サンプルの実験データは,光学特性と太陽変換効率の予測された良好な性能を確認した.
結論:
- 介電特性は,複雑な半導体の発見のための非常に効果的なスクリーニングパラメータとして機能します.
- メタル-プニクチド三元硫酸塩は,電子および熱電学的用途のための有望な材料です.
- 確立された化学規則は,強化された介電特性を持つ材料の設計のための予測的枠組みを提供します.
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