콘텐츠 본문
논문 해외 국제전문학술지(SCI급) Phase Selection of Cesium Lead Triiodides through Surface Ligand Engineering
- 학술지 구분 국제전문학술지(SCI급)
- 게재년월 2020-05
- 저자명 홍기하,김종섭,이성훈,임상혁
- 학술지명 JOURNAL OF PHYSICAL CHEMISTRY LETTERS
- 발행처명 AMER CHEMICAL SOC
- 발행국가 해외
- 논문언어 외국어
- 전체저자수 4
논문 초록 (Abstract)
The cesium lead triiodide (CsPbI3) perovskite is a promising candidate for stable light absorbers and red-light-emitting sources due to its outstanding stability. Phase engineering is the most important approach for the commercialization of CsPbI3 because the optically inactive nonperovskite structure is more stable than three-dimensional (3-D) perovskite lattices at ambient temperature. This study presents an in-depth evaluation to find the optimum surface ligand and to reveal the mechanism of phase stabilization by surface ligands. Thermodynamic evaluations combined with density functional theory calculations indicate the criteria for forming stable 3-D CsPbI3 perovskites under surface and volume free energy competition between perovskite and nonperovskite phases. Comparative calculations for ammonium, alcohol, and thiol groups show that ammonium groups enhance the phase stability of 3-D perovskites the most. In addition, ammonium-passivated CsPbI3 is relatively robust against defect formation and H2O adsorption.
