Role of intrinsic dipole on photocatalytic water splitting for Janus MoSSe/nitrides heterostructure:A first-principles study

作     者：Wenjin Yin Bo Wen Qingxia Ge Daifeng Zou Ying Xu Mingwei Liu Xiaolin Wei Mingyang Chen Xiaoli Fan 

作者机构：School of Physics and Electronic ScienceHunan University of Science and Technology Beijing Computational Science Research Center Department of Physics and Laboratory for Quantum Engineering and Micro-Nano Energy TechnologyXiangtan University School of Material Science and EngineeringState Key Laboratory of Solidification ProcessingNorthwestern Polytechnic University 

出 版 物：《Progress in Natural Science:Materials International》 (自然科学进展·国际材料(英文))

年 卷 期：2019年第29卷第3期

页      面：335-340页

核心收录：

学科分类：081702[工学-化学工艺] 081704[工学-应用化学] 081705[工学-工业催化] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：supported by the Science Challenge Project (TZ2018004) the National Natural Science Foundation of China (Nos. 51572016, U1530401, 11747167, 11804090, 51472209, 11774298, U1401241, and 21503012) supported by the Scientific Research Fund of Hunan provincial Education Department, China (Grant Nos. 17C0626, and 2019JJ50148) Scientific Research Fund of University (Nos. E517558, and KJ1915) supportedby a Tianhe-2JK computing time award at the Beijing Computational Science Research Center (CSRC) the Special Program for Applied Research on Super Computation of the NSFC Guangdong Joint Fund (the second phase) under Grant No. U1501501 

主　　题：Se Mo Role of intrinsic dipole on photocatalytic water splitting for Janus MoSSe/nitrides heterostructure:A first-principles study 

摘      要：Searching for visible-infrared solar utilization for photocatalytic water splitting is highly desirable,since most of solar energy is distributed the visible-infrared ***,it is difficult for a pure system to satisfy both band gap and band edge conditions for water splitting in visible-infrared ***,heterostructure consisting of Janus MoSSe and nitrides XN (X=Al,Ga) is proposed,and the structural and electronic properties are systematically studied by the firstprinciples *** shows that the AA-stacking heterostructure is more stable than other *** calculated electronic property shows that MoSSe/AIN heterostructures have indirect band gaps in the range of 1.00eV-1.68eV,while MoSSe/GaN heterostructures are always direct semiconductors with band gaps of0.8 eV-1.51 ***,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 *** 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 *** electrostatic potential difference,acting as an auxiliary booster for photoinduced carriers,can effectively reduce the band gap required for water splitting in visible-infrared *** addition,the band edge position can be further adjusted by strains,leading to higher reactivity for water *** findings strongly suggest that this novel Janus MoSSe/XN heterostructure can offer exciting opportunities for designing visible-infrared photocatalysis for water splitting.