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首页> 外文期刊>RSC Advances >Electronic and photocatalytic properties of two-dimensional boron phosphide/SiC van der Waals heterostructure with direct type-II band alignment: a first principles study
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Electronic and photocatalytic properties of two-dimensional boron phosphide/SiC van der Waals heterostructure with direct type-II band alignment: a first principles study

机译：二维硼磷化物/ SiC van der Waals异质结构的电子和光催化性能与直接II型带对准：第一个原则研究

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Designing van der Waals (vdW) heterostructures of two-dimensional materials is an efficient way to realize amazing properties as well as opening opportunities for applications in solar energy conversion and nanoelectronic and optoelectronic devices. In this work, we investigate the electronic, optical, and photocatalytic properties of a boron phosphide–SiC (BP–SiC) vdW heterostructure using first-principles calculations. The relaxed configuration is obtained from the binding energies, inter-layer distance, and thermal stability. We show that the BP–SiC vdW heterostructure has a direct band gap with type-II band alignment, which separates the free electrons and holes at the interface. Furthermore, the calculated absorption spectra demonstrate that the optical properties of the BP–SiC heterostructure are enhanced compared with those of the constituent monolayers. The intensity of optical absorption can reach up to about 10 ~(5) cm ~(?1) . The band edges of the BP–SiC heterostructure are located at energetically favourable positions, indicating that the BP–SiC heterostructure is able to split water under working conditions of pH = 0–3. Our theoretical results provide not only a fascinating insight into the essential properties of the BP–SiC vdW heterostructure, but also helpful information for the experimental design of new vdW heterostructures.
机译：设计van der Waals（VDW）二维材料的异性结构是实现惊人的特性的有效方法，以及在太阳能转换和纳米电子和光电器件中的应用的开放机会。在这项工作中，我们研究了使用一致原理计算的硼磷化物-SiC（BP-SiC）VDW异质结构的电子，光学和光催化性质。松弛的配置是从结合能量，层间距离和热稳定性获得的。我们表明BP-SiC VDW异质结构具有直接带隙，其类型-II带对准，其在界面处分离自由电子和孔。此外，计算的吸收光谱表明，与组分单层相比，增强了BP-SiC异质结构的光学性质。光学吸收的强度可达约10〜（5 )cm〜（？1）。 BP-SiC异质结构的带状边缘位于能量上有利位置，表明BP-SiC异质结构能够在pH = 0-3的工作条件下分离水。我们的理论结果不仅提供了对BP-SiC VDW异质结构的基本性质的迷人洞察力，而且提供了有助于新VDW异质结构的实验设计的信息。

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