异质结
分解水
光催化
光催化分解水
带隙
材料科学
范德瓦尔斯力
可见光谱
化学气相沉积
制氢
密度泛函理论
氢
吸收边
吸收(声学)
光电子学
化学
催化作用
计算化学
分子
生物化学
有机化学
复合材料
作者
Yong He,Yao‐hui Zhu,Min Zhang,Juan Du,Wang Guo,Shiming Liu,Congkui Tian,Hongxia Zhong,Xinqiang Wang,Junjie Shi
摘要
Very recently, the septuple-atomic-layer MoSi2N4 has been successfully synthesized by a chemical vapor deposition method. However, pristine MoSi2N4 exhibits some shortcomings, including poor visible-light harvesting capability and a low separation rate of photo-excited electron-hole pairs, when it is applied in water splitting to produce hydrogen. Fortunately, we find that MoSi2N4 can be considered as a good co-catalyst to be stacked with InSe forming an efficient heterostructure photocatalyst. Here, the electronic and photocatalytic properties of the two-dimensional (2D) InSe/MoSi2N4 heterostructure have been systematically investigated by density functional theory for the first time. The results demonstrate that 2D InSe/MoSi2N4 has a type-II band alignment with a favourable direct bandgap of 1.61 eV and exhibits suitable band edge positions for overall water splitting. Particularly, 2D InSe/MoSi2N4 has high electron mobility (104 cm2 V-1 s-1) and shows a noticeable optical absorption coefficient (105 cm-1) in the visible-light region of the solar spectrum. These brilliant properties declare that 2D InSe/MoSi2N4 is a potential photocatalyst for overall water splitting.
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