Inartificial Two-Dimensional Ge4Se9 Janus Structures with Appropriate Direct Band Gaps and Intrinsic Polarization Boosted Charge Separation for Photocatalytic Water Splitting,The Journal of Physical Chemistry Letters

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Inartificial Two-Dimensional Ge4Se9 Janus Structures with Appropriate Direct Band Gaps and Intrinsic Polarization Boosted Charge Separation for Photocatalytic Water Splitting
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-03-30 , DOI: 10.1021/acs.jpclett.0c00190
Yungang Zhou , Liujiang Zhou , Junjie He ₁ , Thomas Frauenheim _{1,

2}

Affiliation

Two-dimensional (2D) Janus structures, which are totally different from prevailing 2D structures, are more interesting for photocatalytic water splitting. Here we proposed some inartificial 2D Ge₄Se₉ Janus structures. Excellent photocatalytic properties are revealed: (a) Ge₄Se₉ structures exhibit layer-independent direct gap character with appropriate band gaps of 2.53, 2.22, 2.11, and 2.03 eV for monolayered, bilayered, triple-layered, and four-layered structures, respectively. (b) Band edge positions of these 2D structures are suitable for the driving of the evolution reaction of water splitting. (c) More importantly, owning to intrinsic electric polarization, the charge densities of the valence band maximum (VBM) and the conduction band minimum (CBM) of triple-layered and four-layered Ge₄Se₉ structures can be notably separated. (d) In addition, we also observed that these 2D structures can possess rather pronounced optical absorption in the visible light region. This work discloses some inartificial 2D Janus structures whose fascinating properties render them as promising photocatalysts for water splitting.

中文翻译：

具有适当直接带隙和固有极化促进电荷分离的非人工二维Ge ₄ Se ₉ Janus结构，用于光催化水分解

与流行的2D结构完全不同的二维（2D）Janus结构对于光催化水分解更为有趣。在这里，我们提出了一些非人为的2D Ge ₄ Se ₉ Janus结构。揭示了优异的光催化性能：（a）Ge ₄ Se ₉对于单层，双层，三层和四层结构，该结构表现出与层无关的直接间隙特性，且带隙分别为2.53、2.22、2.11和2.03 eV。（b）这些2D结构的带边缘位置适合于驱动水分解的演化反应。（c）更重要的是，由于固有的极化作用，三层和四层Ge ₄ Se ₉的价带最大值（VBM）和导带最小值（CBM）的电荷密度结构可以明显分开。（d）此外，我们还观察到这些2D结构在可见光区域可以具有相当明显的光学吸收。这项工作公开了一些非人工的2D Janus结构，其迷人的性能使其成为有希望的水分解光催化剂。

更新日期：2020-04-24

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