Direct Z-scheme GaN/WSe2 heterostructure for enhanced photocatalytic water splitting under visible spectrum

异质结 分解水 材料科学 光催化 光电子学 范德瓦尔斯力 电子迁移率 载流子 带隙 密度泛函理论 化学物理 化学 计算化学 催化作用 生物化学 有机化学 分子
作者
Xiaojun Yao,Fengyuan Zhuang,Yuhan Si,Jiasong He,Yongqi Xue,Hongbo Li,Kai Wang,Guoqiang Hao,Rui Zhang
出处
期刊:RSC Advances [Royal Society of Chemistry]
卷期号:13 (29): 20179-20186
标识
DOI:10.1039/d3ra00928a
摘要

van der Waals heterostructures are widely used in the field of photocatalysis due to the fact that their properties can be regulated via an external electric field, strain engineering, interface rotation, alloying, doping, etc. to promote the capacity of discrete photogenerated carriers. Herein, we fabricated an innovative heterostructure by piling monolayer GaN on isolated WSe2. Subsequently, a first principles calculation based on density functional theory was performed to verify the two-dimensional GaN/WSe2 heterostructure and explore its interface stability, electronic property, carrier mobility and photocatalytic performance. The results demonstrated that the GaN/WSe2 heterostructure has a direct Z-type band arrangement and possesses a bandgap of 1.66 eV. The built-in electric field is caused by the transfer of positive charge between the WSe2 layers to the GaN layer, directly leading to the segregation of photogenerated electron-hole pairs. The GaN/WSe2 heterostructure has high carrier mobility, which is conducive to the transmission of photogenerated carriers. Furthermore, the Gibbs free energy changes to a negative value and declines continuously during the water splitting reaction into oxygen without supplementary overpotential in a neural environment, satisfying the thermodynamic demands of water splitting. These findings verify the enhanced photocatalytic water splitting under visible light and can be used as the theoretical basis for the practical application of GaN/WSe2 heterostructures.
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