论文摘要
Searching for visible-infrared solar utilization for photocatalytic water splitting is highly desirable,since most of solar energy is distributed the visible-infrared 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,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 calculations.It shows that the AA-stacking heterostructure is more stable than other stacking.The 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 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.
论文目录
文章来源
类型: 期刊论文
作者: Wenjin Yin,Bo Wen,Qingxia Ge,Daifeng Zou,Ying Xu,Mingwei Liu,Xiaolin Wei,Mingyang Chen,Xiaoli Fan
来源: Progress in Natural Science:Materials International 2019年03期
年度: 2019
分类: 基础科学,工程科技Ⅰ辑
专业: 化学,无机化工
单位: School of Physics and Electronic Science,Hunan University of Science and Technology,Beijing Computational Science Research Center,Department of Physics and Laboratory for Quantum Engineering and Micro-Nano Energy Technology,Xiangtan University,School of Material Science and Engineering,State Key Laboratory of Solidification Processing,Northwestern Polytechnic University
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
分类号: O643.36;O644.1;TQ116.2
页码: 335-340
总页数: 6
文件大小: 3895K
下载量: 13