缺陷被动化:物理吸收或化学吸收? 一个非adiabatic分子动力学研究研究
1College of Chemistry and Chemical Engineering, Inner Mongolia University, Hohhot 010021, PR China.
The journal of physical chemistry letters
|September 5, 2024
概括
在InSe半导体中缺陷被动化对于太阳能至关重要. 化学吸收受体器有效地消除了电荷重组中心,提高了用于太阳能转换的半导体性能.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 太阳能光伏发电是如何实现的
背景情况:
- 由于缺陷导致的非辐射电荷重组阻碍了太阳能中的半导体应用.
- 缺陷被动化是缓解重组中心和提高效率的关键策略.
研究的目的:
- 为了研究被动器吸附配置对InSe半导体缺陷被动化的影响.
- 了解微观机制控制光生成电荷载体动力学被动化后.
主要方法:
- 使用非adiabatic分子动力学 (NAMD) 模拟.
- 采用时间依赖密度函数理论 (TD-DFT) 进行精确的电子结构计算.
主要成果:
- 物理吸收受体器无法消除重组中心,导致快速的非辐射电荷重组.
- 化学吸收受体器与形成了共价键,有效地去除了重组中心.
- 由于减少非合性合,电荷重组时间在化学吸收受体器中延长了十倍以上.
结论:
- 消极器吸附配置显著影响InSe.中的缺陷消极效率.
- 化学吸附被动器对于有效的缺陷被动化至关重要,增强太阳能应用的电荷载体动力学.
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