Role of intrinsic dipole on photocatalytic water splitting for Janus MoSSe/nitrides heterostructure:

来源 :自然科学进展(英文版) | 被引量 : 0次 | 上传用户:YYXINLEI
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
Searching for visible-infrared solar utilization for photocatalytic water splitting is highly desirable, since most of solar energy is distributed the visible-infrared region. However, it is difficult for a pure system to satisfy both band gap and band edge conditions for water splitting in visible-infrared region. Herein, hetero-structure consisting of Janus MoSSe and nitrides XN (X=Al, Ga) is proposed, and the structural and electronic properties are systematically studied by the first-principles calculations. It shows that the AA-stacking heterostructure is more stable than other stacking. The calculated electronic property shows that MoSSe/AlN heterostructures have indirect band gaps in the range of 1.00 eV–1.68 eV, while MoSSe/GaN heterostructures are always direct semiconductors with band gaps of 0.8 eV–1.51 eV. Interestingly, despite the band gaps of MoSSe/XN heterostructures being smaller than 1.23 eV, the band edge positions are always suitable for water splitting, suggesting good activity of these heterostructures in visible-infrared region. This special behavior mainly originates from the intrinsic dipole with the electrons of VBM and CBM distributed on two opposite layers, producing an electrostatic potential difference between the layers. This electrostatic potential difference, acting as an auxiliary booster for photoinduced carriers, can effectively reduce the band gap required for water splitting in visible-infrared region. In addition, the band edge position can be further adjusted by strains, leading to higher reactivity for water splitting. Our findings strongly suggest that this novel Janus MoSSe/XN heterostructure can offer exciting opportunities for designing visible-infrared photocatalysis for water splitting.
其他文献
期刊
摘要:随着现代建筑的不断革新,建设工程中的电气安装技术也在不断提高,建筑电气安装影响着整个建筑工程的质量,如果在施工安装过程中不注重技术和质量管理,会使建筑在后期使用中留下后患。因此,在建筑电气安装过程中,一定要把握技术过关,达到安全后果。本文对建筑电气工程安装施工的技术进行探讨,供相关人员参考。  关键词:建筑电气施工技术  中图分类号:TU74文献标识码: A  引言  我们知道,建筑的电气安
期刊
期刊
期刊
期刊
Design efficient electrocatalysts become significant for the hydrogen evolution reaction (HER) in alkaline solution. Here, the HER performance on Pt-Co(OH)2 has
期刊
期刊
An isotropic (+U) and anisotropic [+(U?J)] corrected Density Functional Theory study for bulk hematite (α-Fe2O3) was carried out, and several competing termina
The long rang Coulomb on-site repulsion between π electrons in hydrogen (H) adsorbed graphene has been studied based on DFT + U calculations. This study demons
期刊
The preparation of methanol (CH3OH) from methane (CH4) oxidation has been viewed as a promising technique to obtain liquid fuel from natural gas. It was demonst
期刊