gC 6 N 6 / gC 3 N 4异质结构的光催化性能：理论研究,The Journal of Physical Chemistry C

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gC ₆ N ₆ / gC ₃ N ₄异质结构的光催化性能：理论研究
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-10-18 00:00:00 , DOI: 10.1021/acs.jpcc.6b08699
Dongmei Liang _{1,

2} , Tao Jing ₂ , Yuchen Ma ₁ , Jinxin Hao ₃ , Guangyu Sun ₃ , Mingsen Deng ₃

Affiliation

作为水分解和有机降解中一种有希望的光催化材料，由于可见光响应，无毒，丰度高，易于制备以及高热稳定性和化学稳定性，高分子石墨gC ₃ N ₄在过去十年中引起了广泛的研究兴趣。。然而，由于快速的电荷复合而导致的低效率限制了其实际应用。在本工作中，我们基于第一性原理计算系统地研究了层状gC ₆ N ₆ / gC ₃ N ₄异质结构的电子结构和光催化性能。结果表明，可以在gC之间建立II型异质结₆ N ₆和gC ₃ N ₄单层具有完美的晶格匹配和对齐的能带边缘，有助于光生载流子的分离。另外，值得注意的是，由于两个单层之间的轨道杂交，与原始gC ₃ N ₄相比，gC ₆ N ₆ / gC ₃ N ₄异质结构的空穴有效质量可以显着降低。光生空穴的数量。gC ₆ N ₆ / gC ₃ N ₄与原始gC ₃ N ₄相比，异质结构的带隙减小，这可以通过双轴应变进一步调节。这项工作不仅为基于gC ₃ N ₄的异质结构的物理和化学性质提供了新的见解，而且还提出了制备高效光催化材料的可行方法。

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Photocatalytic Properties of g-C6N6/g-C3N4 Heterostructure: A Theoretical Study

As a promising photocatalytic material in water splitting and organic degradation, the polymeric graphitic g-C₃N₄ has attracted intensive research interest during the past decade due to the visible light response, nontoxicity, abundance, easy preparation, as well as high thermal and chemical stability. However, the low efficiency owing to the fast charge recombination limits its practical applications. In the present work, we systematically investigated the electronic structure and photocatalytic properties of layered g-C₆N₆/g-C₃N₄ heterostructure on the basis of first-principles calculations. The results show that the type-II heterojunction can be established between g-C₆N₆ and g-C₃N₄ monolayers due to a perfect lattice match and aligned band edges, facilitating the separation of photogenerated carriers. In addition, it is worthwhile to note that hole effective masses of g-C₆N₆/g-C₃N₄ heterostructure can be significantly reduced compared to pristine g-C₃N₄ due to orbital hybridization between the two monolayers, which is extremely favorable for the migration of photogenerated holes. The g-C₆N₆/g-C₃N₄ heterostructure has a reduced band gap compared to that of pristine g-C₃N₄, which can further be tuned by biaxial strain. This work not only provides new insights into the physical and chemical properties of the g-C₃N₄-based heterostructures, but also suggests viable ways to prepare highly efficient photocatalytic materials.

更新日期：2016-10-18

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