用于可见光光催化的ZnO/MoX（X = S，Se）复合材料。
ZnO/MoX (X = S, Se) composites used for visible light photocatalysis.
作者信息
Wang Guangzhao, Yuan Hongkuan, Chang Junli, Wang Biao, Kuang Anlong, Chen Hong
机构信息
School of Physical Science and Technology, Key Laboratory of Luminescent and Real-Time Analytical Chemistry, Ministry of Education, College of Chemistry and Chemical Engineering, Southwest University Chongqing 400715 China
School of Electronic Information Engineering, Yangtze Normal University Chongqing 408100 China.
出版信息
RSC Adv. 2018 Mar 19;8(20):10828-10835. doi: 10.1039/c7ra10425a. eCollection 2018 Mar 16.
Hybrid density functional has been adopted to investigate the structural, electronic, and optical properties of ZnO/MoS and ZnO/MoSe composites as compared with the results of ZnO, MoS, and MoSe monolayers. The results indicate that MoS and MoSe monolayers could contact with monolayer ZnO to form ZnO/MoS and ZnO/MoSe heterostructures through van der Waals (vdW) interactions. The calculated bandgap of ZnO/MoS (ZnO/MoSe) is narrower than that of ZnO or MoS (MoSe) monolayers, facilitating the shift of light absorption edges of the composites towards visible light in comparison with bare ZnO and MoX monolayers. Through the application of strain, the ZnO/MoS and ZnO/MoSe composites which own suitable bandgaps, band edge positions, efficient charge separation, and good visible light absorption will be promising for visible light photocatalytic water splitting. These results provide a route for design and development of efficient ZnO/MoS and ZnO/MoSe photocatalysts for water splitting.
采用杂化密度泛函研究了ZnO/MoS和ZnO/MoSe复合材料的结构、电子和光学性质，并与ZnO、MoS和MoSe单层的结果进行了比较。结果表明，MoS和MoSe单层可以通过范德华（vdW）相互作用与单层ZnO接触，形成ZnO/MoS和ZnO/MoSe异质结构。计算得到的ZnO/MoS（ZnO/MoSe）的带隙比ZnO或MoS（MoSe）单层的带隙窄，与裸ZnO和MoX单层相比，有利于复合材料的光吸收边缘向可见光方向移动。通过施加应变，具有合适带隙、带边位置、高效电荷分离和良好可见光吸收的ZnO/MoS和ZnO/MoSe复合材料在可见光光催化水分解方面具有潜力。这些结果为设计和开发用于水分解的高效ZnO/MoS和ZnO/MoSe光催化剂提供了一条途径。
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