文献类型：期刊文献

英文题名：Designing SnS/MoS2 van der Waals heterojunction for direct Z-scheme photocatalytic overall water-splitting by DFT investigation

作者：Jia, Xiaofang[1];Wang, Jinlong[2];Lu, Yue[1];Sun, Jiaming[1];Li, Yang[1];Wang, Yuyan[3];Zhang, Junying[1]

第一作者：Jia, Xiaofang

通讯作者：Zhang, JY[1];Wang, YY[2]

机构：[1]Beihang Univ, Sch Phys, Beijing 100191, Peoples R China;[2]Xinxiang Univ, Sch Phys & Elect Engn, Xinxiang 453003, Henan, Peoples R China;[3]Tsinghua Univ, Beijing Natl Res Ctr Informat Sci & Technol, Beijing 100084, Peoples R China

第一机构：Beihang Univ, Sch Phys, Beijing 100191, Peoples R China

通讯机构：[1]corresponding author), Beihang Univ, Sch Phys, Beijing 100191, Peoples R China;[2]corresponding author), Tsinghua Univ, Beijing Natl Res Ctr Informat Sci & Technol, Beijing 100084, Peoples R China.

年份：2022

卷号：24

期号：35

起止页码：21321-21330

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000847701600001)】；

基金：The work was supported by the National Natural Science Foundation of China-Yunnan Joint Fund (U2102215) and the National Natural Science Foundation of China (51972010). We are also grateful for the support from the High-Performance Computing platform of Beihang University (BHHPC).

语种：英文

外文关键词：Binding energy - Calculations - Design for testability - Electric fields - Electronic structure - Free energy - Gibbs free energy - Heterojunctions - Inorganic compounds - IV-VI semiconductors - Layered semiconductors - Light absorption - Molybdenum compounds - Selenium compounds - Solar energy - Sulfur compounds - Tin compounds - Water absorption

摘要：Construction of direct Z-scheme photocatalytic heterojunctions with an internal electric field has been proposed as an outstanding method to achieve efficient utilization of solar energy for photocatalytic overall water-splitting. In this work, the properties of van der Waals (vdW) heterojunctions formed by group-IV mono-chalcogenides (MXs) (M = Ge, Sn; X = S, Se, Te) and MoS2 are systematically studied by first-principles calculations, including the vdW binding energy, the direction of an internal electric field and the electronic structure. The results predict that GeS/MoS2, GeSe/MoS2 and SnS/MoS2 vdW heterojunctions are potential direct Z-scheme water-splitting photocatalysts with appropriate band alignments, a wide light absorption range and low effective charge-carrier mass. Furthermore, the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) activities of the heterojunctions as photocatalysts are predicted. The results indicate that SnS/MoS2 with the Sn vacancy has a low Gibbs free energy of the HER (0.06 eV), and MoS2 with the S edge can offer OER active sites. This study provides a theoretical basis for the further design and preparation of a new two-dimensional overall water-splitting photocatalyst, which is conducive to the development of efficient two-dimensional photocatalysts in the field of clean energy.