纳米片
异质结
光催化
材料科学
分解水
带材弯曲
带隙
光电子学
光催化分解水
单层
密度泛函理论
直接和间接带隙
电子能带结构
纳米技术
化学
凝聚态物理
计算化学
物理
催化作用
生物化学
作者
Shu-min Tian,Jie Meng,Jing Huang,Qunxiang Li
标识
DOI:10.1063/1674-0068/cjcp2006081
摘要
Among various photocatalytic materials, Z-scheme photocatalysts have drawn tremendous research interest due to high photocatalytic performance in solar water splitting. Here, we perform extensive hybrid density functional theory calculations to explore electronic structures, interfacial charge transfer, electrostatic potential profile, optical absorption properties, and photocatalytic properties of a proposed two-dimensional (2D) small-lattice-mismatched GaTe/Bi2Se3 heterostructure. Theoretical results clearly reveal that the examined het-erostructure with a small direct band gap can effectively harvest the broad spectrum of the incoming sunlight. Due to the relative strong interfacial built-in electric field in the heterostructure and the small band gap between the valence band maximum of GaTe monolayer and the conduction band minimum of Bi2Se3 nanosheet with slight band edge bending, these photogenerated carriers transfer via Z-scheme pathway, which results in the photogenerated electrons and holes effectively separating into the GaTe monolayer and the Bi2Se3 nanosheet for the hydrogen and oxygen evolution reactions, respectively. Our results imply that the artificial 2D GaTe/Bi2Se3 is a promising Z-scheme photocatalyst for overall solar water splitting.
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