2D layered SiC/C2N van der Waals type-II heterostructure: a visible-light-driven photocatalyst for water splitting
2D layered SiC/C2N van der Waals type-II heterostructure: a visible-light-driven photocatalyst for water splitting
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二维层状 SiC/C2N 范德华 II 型异质结构：可见光驱动的水分解光催化剂
DOI：
10.1039/d0nj02877k
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发表时间：
2020-09
影响因子：
3.3
通讯作者：
Shuai Cijun
中科院分区：
文献类型：
--
作者：
Xu Liang;Ma Zongle;Li Quan;Chen Tong;Peng Bojun;Zeng Jian;Zhang Yingbin;Luo Kai-Wu;Wang Ling-Ling;Shuai Cijun
探索简单、高效、低成本的可见光催化制氢技术是目前光催化领域的研究热点。在这里，我们研究了一个二维（2D）层状SiC/C2 N货车德瓦尔斯异质结构作为一个可能的可见光光催化分解水，使用混合密度泛函理论计算。我们发现由SiC和C2 N组成的异质结构是具有温和带隙（1.58 eV）的II型异质结构，可以促进电子-空穴对的有效分离，从而抑制光生载流子的复合。声子色散和从头算分子动力学分析表明其具有良好的动力学和热力学稳定性。值得注意的是，原子投影态密度和能带结构表明，SiC/C2 N异质结构的价带顶（VBM）和导带底（CBM）分别由SiC和C2 N提供。其带边满足水裂解的氧化还原电位要求。此外，由于SiC基异质结构能够保持C2 N组分的优良可见光性能，为设计可见光驱动的SiC/C2 N光催化剂奠定了基础。这一工作可为实验者设计用于水分解的II型异质结构光催化材料提供有价值的信息。
Exploring simple, efficient and low cost photocatalysts for hydrogen production driven by visible light is a hot topic in the field of photocatalysis. Here, we study a two-dimensional (2D) layered SiC/C2N van der Waals heterostructure as a possible visible light photocatalyst for water splitting, using hybrid density functional theory calculations. We find that the heterostructure composed of SiC and C2N is a type II heterostructure with a mild band gap (1.58 eV), which can promote the effective separation of electron–hole pairs, thereby suppressing the recombination of photogenerated carriers. The phonon dispersion and ab initio molecular dynamics analysis indicate its good kinetic and thermodynamic stability. Remarkably, atomic projection density of states and energy band structure show that the valence band maximum (VBM) and conduction band minimum (CBM) of the SiC/C2N heterostructure are provided by SiC and C2N, respectively. And its band edge meets the requirements of the redox potential for water splitting. In addition, as the SiC-based heterostructure can retain the excellent visible light performance of the C2N component, it laid the foundation for designing visible-light-driven SiC/C2N photocatalysts. This work may provide valuable information for experimenters to design type II heterostructure photocatalytic materials for water splitting.
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影响因子：
3
作者：
Grimme, Stefan
通讯作者：
Grimme, Stefan
影响因子：
16.6
作者：
Mahmood, Javeed;Lee, Eun Kwang;Jung, Minbok;Shin, Dongbin;Jeon, In-Yup;Jung, Sun-Min;Choi, Hyun-Jung;Seo, Jeong-Min;Bae, Seo-Yoon;Sohn, So-Dam;Park, Noejung;Oh, Joon Hak;Shin, Hyung-Joon;Baek, Jong-Beom
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影响因子：
3.7
作者：
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