在空位排序的双矿半导体Cs2SnI6和Cs2TeI6中对缺陷的耐受性和不耐受性
Annalise E Maughan1, Alex M Ganose2,3, Mitchell M Bordelon1
1Department of Chemistry, Colorado State University , Fort Collins, Colorado 80523-1872, United States.
在Cs2SnI6矿中替代,通过阻碍空位的形成,意外地降低了导电性. 这项研究阐明了光伏应用中的双矿的容错性.
科学领域:
- 材料科学
- 固态化学
- 晶体学
背景情况:
- 空位排序的双矿 (A2BX6) 在密集的格子中具有孤立的[BX6]单元.
- Cs2SnI6由于其化网的电子分散,对光伏设备具有前景.
- 了解结构属性关系对于优化这些材料至关重要.
研究的目的:
- 合成和表征固体溶液Cs2Sn1-xTexI6以探索结构属性关系.
- 研究替代对Cs2SnI6电子特性和缺陷耐受性的影响.
- 为了阐明合物后观察到的导电率下降的机制.
主要方法:
- 固体溶液Cs2Sn1-xTexI6的合成
- 材料特性 (载体度,移动性) 的实验性表征.
- 密度函数理论 (DFT) 计算分析原生缺陷及其能量水平.
主要成果:
- 在Cs2Sn1-xTexI6中替代导致绝缘行为,其特征是载体度和流动性降低.
- DFT计算显示,Cs2SnI6中的空缺具有较低的形成度,并充当浅的捐赠者.
- 在Cs2Sn1-xTexI6中增加的Te-I键共价使空位形成不利,降低导电性.
- Cs2TeI6具有较差的缺陷耐受性,因为缺陷水平将电荷载体定位在带间隙的深处.
结论:
- 双矿中密集的格提供电子分散,而B和X位相互作用则控制电子结构和缺陷耐受性.
- 替代破坏了有益的空位形成,导致Cs2Sn1-xTexI6的导电性降低.
- 这项研究提供了基于缺陷物理学的功能化物结构-性质关系的框架.
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