功能化光阴管的多尺度计算设计用于H2生成
Kara Kearney1,2, Ashwathi Iyer2,3, Angus Rockett2,4
1Department of Mechanical Science and Engineering, University of Illinois , 1204 West Green Street, Urbana, Illinois 61801, United States.
Journal of the American Chemical Society
|December 23, 2017
概括
我们开发了一种计算方法, 我们的方法是通过将量子力学与设备模拟相结合来预测设备的效率,
科学领域:
- 计算材料科学
- 可再生能源研究
- 表面化学
背景情况:
- 开发高效的光阴极对于可持续的 (H2) 生产至关重要.
- 半导体表面的功能化提供了一种提高光阴极性能的途径.
- 预测表面修改对设备效率的影响仍然具有挑战性.
研究的目的:
- 为设计功能化的光阴管提出一个集成的计算方法.
- 调查使用/甲基单层功能化的p型Si111光阴极的性能.
- 建立结构属性关系以优化H2生成效率.
主要方法:
- 使用第一原理密度函数理论 (DFT) 来计算单层函数化诱导的表面二极体.
- 使用wxAMPS软件进行固态设备建模,模拟光电流与电压的行为.
- 根据实验数据验证了DFT表面双极趋势,并确定了分子双极时刻作为关键描述器.
主要成果:
- 选了20个混合的/甲基单层,用于p型Si111光阴管.
- DFT计算成功预测了表面双极趋势,与实验观测相关.
- 设备模拟表明开放电路电压 (Voc) 超出了0.3 eV的表面双极,这表明性能极限.
结论:
- 集成的 DFT 和 wxAMPS 方法可实现功能化的光阴管的合理设计.
- 这种方法将原子尺度的洞察与设备级性能预测相结合.
- 这些发现为通过量身定制的表面功能化提高H2生成效率提供了途径.
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