通过表面双极调制和多尺度建模在半导体异构中识别电荷传递机制
Ryan T Pekarek1, Kara Kearney2,3, Benjamin M Simon1
1Department of Chemistry , The University of Texas at Austin , Austin , Texas 78712 , United States.
Journal of the American Chemical Society
|October 4, 2018
概括
穿过TiO2保护的光电极的孔转移由介面分子二极管控制,通过热电辐射或带内道发生. 这项研究提高了对光电化学装置电荷传输的理解.
科学领域:
- 材料科学
- 电化学
- 表面科学
背景情况:
- 有效的光电化学装置依赖于复杂的异质连接.
- 了解跨这些接口的电荷传输至关重要但具有挑战性.
- 二氧化 (TiO2) 是半导体的常见保护层.
研究的目的:
- 分析穿过n-Si(111) -R的TiO2光电极的孔转移.
- 调查介面分子双极在电荷传输中的作用.
- 开发和验证用于预测电荷传输的多尺度计算模型.
主要方法:
- 实验性表征:X射线光电子光谱,电压测量,阻抗光谱.
- 计算建模:第一原理密度函数理论 (DFT) 和有限元器件建模.
- 使用非水性氧化还原配对 (铁衍生物) 进行验证.
主要成果:
- 孔运输在n-Si(111)-RRTiO2接口上是有限的.
- 电荷传输是通过热电辐射和/或带内道进行的,由界面分子二极管调节.
- 一个结合的DFT/设备建模方法准确地预测了电荷传输行为.
结论:
- 通过TiO2保护的电极提供电荷传输的基本理解.
- 结合DFT/设备建模方法的预测能力得到了证明.
- 这项工作为设计稳定和高效的光电化学设备提供了洞察力.
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