论文标题
硅酸盐界面与硅的光催化良好带对齐
Favorable band alignment for photocatalysis at the strontium germanate interface with silicon
论文作者
论文摘要
光催化水分是大规模清洁能源生产的有前途策略。但是，仍然缺乏有效和低成本的固态光催化剂。我们在这里提出了第一原理计算，以研究在Si（100）单晶体上德国人腹膜外延层的光电行为。使用密度功能理论的最新近似值确定了这两个半导体之间界面处的传导和价带的偏移，以准确预测频带比对。通过检查态的空间分辨密度，还可以确认所得的III型带阵容。结论是，所研究的异质结构的电子结构有利于光疗法功能。
Photocatalytic water splitting is a promising strategy for large-scale clean energy production. However, efficient and low-cost solid-state photocatalysts are still lacking. We present here first-principles calculations to investigate the suitability as photocathode of an epitaxial layer of strontium germanate on a Si(100) single crystal. Conduction and valence bands offsets at the interface between these two semiconductors were determined using state-of-the-art approximations of density functional theory for the accurate prediction of band alignments. The resulting type-III band line-up is also confirmed by inspection of the spatially resolved density of states. It is concluded that the electronic structure of the investigated heterostructure is favorable for photocathodic functionality.
