在混合金属化物Sn2SbS2I3中的静态和动态障碍的相互作用
Adair Nicolson1, Joachim Breternitz2, Seán R Kavanagh1,3
1Thomas Young Centre and Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, U.K.
Journal of the American Chemical Society
|May 30, 2023
概括
合物晶体提供稳定,高性能光电子. 在Sn2SbS2I3中的阴离子乱降低了带隙,使得定制的太阳能电池应用成为可能.
科学领域:
- 材料科学
- 固态物理
- 晶体学
背景情况:
- 化混合离子晶体正在作为矿启发的材料出现.
- 它们的目的是将石化的稳定性与化的光电子性质结合起来.
- Sn2SbS2I3 显示了超过4%光伏效率的潜力.
研究的目的:
- 为了澄清Sn2SbS2I3的晶体结构和物理特性.
- 调查阴离子乱对材料性能的影响.
- 探索合物在光电子应用中的潜力.
主要方法:
- 预测晶体结构的第一原则集群扩张方法.
- 一个单晶X射线衍射证实结构预测.
- 在不同温度下测量带隙.
主要成果:
- 预测并证实了带有静态和动态离子结构的室温晶体结构.
- 发现阴离子障碍将带隙从1. 8eV减少到1. 5eV.
- 这种带隙调整与573K的实验火有关.
结论:
- 在Sn2SbS2I3中的阴离子乱会对其带隙产生重大影响.
- 对于分级太阳能电池来说,
- 由于对缺陷和障碍的耐受性,该组IV/V合物家族需要进一步研究光电子学.
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