Efficient band structure tuning, charge separation, and visible-light response in ZrS2-based van der Waals heterostructures

IMR OpenIR

	Efficient band structure tuning, charge separation, and visible-light response in ZrS2-based van der Waals heterostructures
	Zhang, Xirui; Meng, Zhaoshun; Rao, Dewei; Wang, Yunhui; Shi, Qi; Liu, Yuzhen; Wu, Haiping; Deng, Kaiming; Liu, Hongyang; Lu, Ruifeng; kmdeng@njust.edu.cn; liuhy@imr.ac.cn; rflu@njust.edu.cn
	2016
发表期刊	ENERGY & ENVIRONMENTAL SCIENCE
ISSN	1754-5692
卷号	9 期号:3 页码:841-849
摘要	As a fast emerging topic, van der Waals heterostructures can modify two-dimensional (2D) layered materials with desired properties, thus greatly extending the applications of these materials. Via state-of-the-art first-principles calculations, we systematically study four types of van der Waals heterostructures formed by monolayer graphene, h-BN, g-C3N4, and polyphenylene on ZrS2 nanosheets. A direct band gap can be obtained in the graphene/ZrS2 heterostructure, endowing graphene with the real ability to be applied in nanoelectronics, whereas the van der Waals interactions of graphene significantly broadens the optical absorption of ZrS2. The conduction band and valence band of the four heterostructures are contributed by the ZrS2 layer and the other layer, respectively, meaning good charge separation is achieved. We proposed that the strained h-BN/ZrS2 and g-C3N4/ZrS2 heterostructures satisfy fundamental aspects for photocatalytic water splitting, with the reduction and oxidation levels well inside their band gaps. By forming heterostructures with ZrS2, the optical properties of h-BN, g-C3N4 and polyphenylene show a remarkable improvement in the visible-light region. The findings in this study will be of broad interest in van der Waals heterostructure research and in the photocatalysis field.
部门归属	[zhang, xirui ; meng, zhaoshun ; wang, yunhui ; shi, qi ; liu, yuzhen ; wu, haiping ; deng, kaiming ; lu, ruifeng] nanjing univ sci & technol, dept appl phys, nanjing 210094, jiangsu, peoples r china ; [rao, dewei ; liu, hongyang] chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china ; [rao, dewei] jiangsu univ, inst adv mat, zhenjiang 212013, peoples r china
资助者	NSF of China [21373113, 21403111, 21573254, 91545110]; Fundamental Research Funds for the Central Universities [30920140111008, 30920140132037]; Jiangsu Province Science Foundation for Youths [BK2012394, BK20140526]; China Postdoctoral Science Foundation [2014M561576]; Youth Innovation Promotion Association of the Chinese Academy of Sciences
收录类别	sci
语种	英语
WOS记录号	WOS:000372243600008
引用统计	被引频次：176[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/321006/74800
专题	中国科学院金属研究所
通讯作者	kmdeng@njust.edu.cn; liuhy@imr.ac.cn; rflu@njust.edu.cn
推荐引用方式 GB/T 7714	Zhang, Xirui,Meng, Zhaoshun,Rao, Dewei,et al. Efficient band structure tuning, charge separation, and visible-light response in ZrS2-based van der Waals heterostructures[J]. ENERGY & ENVIRONMENTAL SCIENCE,2016,9(3):841-849.
APA	Zhang, Xirui.,Meng, Zhaoshun.,Rao, Dewei.,Wang, Yunhui.,Shi, Qi.,...&rflu@njust.edu.cn.(2016).Efficient band structure tuning, charge separation, and visible-light response in ZrS2-based van der Waals heterostructures.ENERGY & ENVIRONMENTAL SCIENCE,9(3),841-849.
MLA	Zhang, Xirui,et al."Efficient band structure tuning, charge separation, and visible-light response in ZrS2-based van der Waals heterostructures".ENERGY & ENVIRONMENTAL SCIENCE 9.3(2016):841-849.