立方ペロフスキートの熱力学安定性傾向
1Soochow Institute for Energy and Materials Innovations (SIEMIS), College of Physics, Optoelectronics and Energy & Collaborative Innovation Center of Suzhou Nano Science and Technology, and ‡Key Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of Jiangsu Province, Soochow University , Suzhou 215006, China.
Journal of the American Chemical Society
|October 7, 2017
まとめ
新しい安定性記述子 (μ + t) は,ペロブスキート太陽電池の安定性を正確に予測します. この発見は,新しい安定したペロブスキットを発見し,現在のものを最適化するのに役立ちます.
科学分野:
- 材料科学
- 固体化学
- 再生可能エネルギー
背景:
- ペロブスキート太陽電池は 再生可能エネルギーにとって不可欠ですが その安定性は依然として重要な課題です
- ゴールドシュミット耐性因数 (t) は,安定したペロブスキート構造を設計するための限られた定性指針を提供します.
- ペロブスキットの安定性を予測し改善するための信頼性の高い方法の開発は,その実用化に不可欠です.
研究 の 目的:
- ペロブスキート化合物の熱力学的な安定性をより正確に記述する.
- 既存の方法と比較して,この新しい記述子の予測力を評価する.
- 太陽電池の応用のための新しいペロブスキート材料の発見と安定化を容易にする.
主な方法:
- 138のペロブスキート化合物の分解エネルギーを決定するために,第一原理の計算が採用されました.
- 新しい安定性記述子 (μ + t)η (オクターエドール系数μと原子パッキング分数 ηを含む) を調査した.
- (μ + t)η 記述子の予測精度は,計算された分解エネルギーに対して検証された.
主要な成果:
- ディスクリプター (μ + t) は,ペロブスキートの熱力学的安定性との強い線形相関を示している.
- この記述器は,約90%の正確さでペロブスキート化合物の相対的な安定性を正確に予測します.
- (μ + t) eを用いた追加69個のペロブスキットの予測は,最初の原理の計算と非常に一致した.
結論:
- (μ + t)η ディスクリプターは,ゴールドシュミット耐性因子よりも,ペロブスキットの熱力学的安定性をより正確かつ信頼できる方法で測定します.
- この記述器は,新しい安定したペロブスキート材料の高通量スクリーニングを大幅に加速することができます.
- 既存のペロブスキットの安定性を高めるために,化学組成を正確に制御するための貴重なツールを提供します.
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