Ferro/Nonferroelectric Vertical Heterostructure Superlattice as a Visible-Light-Responsive Photocatalyst: A DFT Prediction

doi:10.1021/acsami.3c15068

IMR OpenIR

	Ferro/Nonferroelectric Vertical Heterostructure Superlattice as a Visible-Light-Responsive Photocatalyst: A DFT Prediction
	Liu, Jian-An 1,2; Yin, Lichang 1,2; Liu, Gang 1,2
通讯作者	Yin, Lichang(lcyin@imr.ac.cn) ; Liu, Gang(gangliu@imr.ac.cn)
	2024-02-02
发表期刊	ACS APPLIED MATERIALS & INTERFACES
ISSN	1944-8244
卷号	16 期号:6 页码:7026-7037
摘要	Developing narrow-band-gap ferroelectric semiconducting photocatalysts is a promising strategy for efficient photocatalytic water splitting with high energy conversion efficiency. Within this context, six ferro/nonferroelectric vertical heterostructure superlattices (VHSs) are constructed in this work by stacking ferroelectric SiS or GeS with nonferroelectric layered organic photocatalysts (C2N, g-C3N4, and melon), layer by layer. The geometry and electronic structures of these six VHSs are systematically investigated by density functional theory calculations. Consequently, four VHSs (SiS/g-C3N4, GeS/C2N, GeS/g-C3N4, and GeS/melon) are predicted to simultaneously possess several important and highly desirable features for photocatalytic water splitting, namely excellent visible-light adsorption, remarkable spontaneous polarization (0.49-0.70 C/m(2)), spatial charge separation, as well as suitable band-edge positions, thus serving as potential candidates for photocatalytic water splitting to produce hydrogen. This work not only provides a new strategy to use narrow-band-gap ferroelectric semiconductors for photocatalytic water splitting but also offers inspiration for developing photocatalysts with high energy conversion efficiency.
关键词	photocatalyst ferroelectrics vertical heterostructuresuperlattice visible-light response DFT calculation
资助者	New Cornerstone Science Foundation ; National Key R & D Program of China ; National Natural Science Foundation of China ; International Partnership Program of Chinese Academy of Sciences ; New Cornerstone Science Foundation through the XPLORER PRIZE
DOI	10.1021/acsami.3c15068
收录类别	SCI
语种	英语
资助项目	New Cornerstone Science Foundation[2021YFA1500800] ; National Key R & D Program of China[51825204] ; National Key R & D Program of China[51972312] ; National Natural Science Foundation of China[172GJHZ2022010MI] ; International Partnership Program of Chinese Academy of Sciences ; New Cornerstone Science Foundation through the XPLORER PRIZE
WOS研究方向	Science & Technology - Other Topics ; Materials Science
WOS类目	Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:001160867700001
出版者	AMER CHEMICAL SOC
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/184049
专题	中国科学院金属研究所
通讯作者	Yin, Lichang; Liu, Gang
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Liu, Jian-An,Yin, Lichang,Liu, Gang. Ferro/Nonferroelectric Vertical Heterostructure Superlattice as a Visible-Light-Responsive Photocatalyst: A DFT Prediction[J]. ACS APPLIED MATERIALS & INTERFACES,2024,16(6):7026-7037.
APA	Liu, Jian-An,Yin, Lichang,&Liu, Gang.(2024).Ferro/Nonferroelectric Vertical Heterostructure Superlattice as a Visible-Light-Responsive Photocatalyst: A DFT Prediction.ACS APPLIED MATERIALS & INTERFACES,16(6),7026-7037.
MLA	Liu, Jian-An,et al."Ferro/Nonferroelectric Vertical Heterostructure Superlattice as a Visible-Light-Responsive Photocatalyst: A DFT Prediction".ACS APPLIED MATERIALS & INTERFACES 16.6(2024):7026-7037.