Effect of impurity elements on the structural stability and electronic state in tin iodide perovskite

J. Yamasaki, S. Iikubo, K. Yamamoto, K. Tanaka, Y. Ogomi, S. Hayase

研究成果: Contribution to journalArticle査読

抄録

Effect of impurity elements on the structural stability and electronic state in the tin iodide perovskite, which is useful for tuning carrier concentration to improve the thermoelectric performance, have been investigated using first-principles calculations. MASnI3 (MA ​= ​CH3NH3+) and CsSnI3 are considered as mother materials, and an impurity injection from three types of oxides—Al2O3, TiO2, and Y2O3— acting as scaffolds are considered. Three cations, Al3+, Ti3+, and Y3+, occupy the A or B sites, and one anion O2− occupies an I site. From the estimated formation energy Eform, Al and Ti impurities cause structural instability. In contrast, a Y impurity placed at a B site decrease Eform to −0.05 ​eV/atom and renders the perovskite structure more stable, while a Y impurity at an A site causes instability in the structure. For the calculated structural stability, the bonding analysis clearly explains the difference between the aforementioned sites. The Y–I covalent bonding around E ​= ​−4 ​eV is relatively strong when a Y is placed at a B site. Covalent bonding formed by the impurity elements has a finite contribution to the structural stability, even in the ionic crystal like an iodide perovskite.

本文言語英語
論文番号121785
ジャーナルJournal of Solid State Chemistry
293
DOI
出版ステータス出版済み - 1 2021
外部発表はい

All Science Journal Classification (ASJC) codes

  • 電子材料、光学材料、および磁性材料
  • セラミックおよび複合材料
  • 凝縮系物理学
  • 物理化学および理論化学
  • 無機化学
  • 材料化学

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