Blue phosphorene/Sc2CX2 (X = O, F) van der Waals heterostructures as suitable candidates for water-splitting photocatalysts and solar cells,Sustainable Energy & Fuels

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Blue phosphorene/Sc2CX2 (X = O, F) van der Waals heterostructures as suitable candidates for water-splitting photocatalysts and solar cells
Sustainable Energy & Fuels ( IF 5.0 ) Pub Date : 2020-08-19 , DOI: 10.1039/d0se01097a
Xiao-Hua Li _{1,

2,

3,

4} , Bao-Ji Wang _{1,

2,

3,

4} , Guo-Dong Wang _{1,

2,

3,

4} , San-Huang Ke _{4,

5,

6,

7,

8}

Affiliation

Constructing two-dimensional (2D) van der Waals heterostructures with novel physical properties is regarded as a promising strategy to obtain desirable optoelectronic devices. Here, by systematic first-principles calculations, we demonstrate that the 2D blue phosphorene/Sc₂CX₂ (X = O, F) van der Waals heterostructures are robust type-II band alignment semiconductors with an indirect band gap, and exhibit low exciton binding energies as well as having a strong light-harvesting ability in the UV-visible region. Remarkably, both are found to be potential photocatalysts for water splitting in acidic and/or neutral solutions. Interestingly, the external strain can significantly increase the power conversion efficiency (PCE) of the blue phosphorene/Sc₂CF₂ heterostructure up to 20.87% (increased by 36%). These results indicate that the blue phosphorene/Sc₂CX₂ heterostructures will have extensive application prospects in the field of solar energy utilization.

中文翻译：

蓝色磷烯/ Sc2CX2（X = O，F）范德华异质结构适合作为水分解光催化剂和太阳能电池的候选材料

构造具有新颖物理特性的二维（2D）范德华异质结构被视为获得理想的光电器件的一种有前途的策略。在这里，通过系统的第一性原理计算，我们证明了2D蓝色磷光体/ Sc ₂ CX ₂（X = O，F）范德华异质结构是具有间接带隙的鲁棒II型能带取向半导体，并且表现出低激子结合能以及在紫外线可见区域具有很强的集光能力。值得注意的是，发现两者都是在酸性和/或中性溶液中用于水分解的潜在光催化剂。有趣的是，外部应变可以显着提高蓝色磷光体/ Sc ₂ CF的功率转换效率（PCE）₂异质结构高达20.87％（增加了36％）。这些结果表明，蓝色磷/ Sc₂ CX₂异质结构将在太阳能利用领域具有广阔的应用前景。

更新日期：2020-09-29

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