Design of pentagonal NbX monolayers for electronics and electrocatalysis

doi:10.1016/j.apsusc.2019.02.110

SIC OpenIR

	Design of pentagonal NbX monolayers for electronics and electrocatalysis
	Chen, Wenzhou; Yang, Ming; Sun, Yi-Yang; Kawazoe, Yoshiyuki; Shi, Xingqiang; Pan, Hui
	2019-06-15
Source Publication	APPLIED SURFACE SCIENCE
ISSN	0169-4332
Volume	479 Pages:595
Subtype	Article
Abstract	Two-dimensional (2D) materials with versatile properties are promising for diverse applications. In this work, a new family of 2D pentagonal NbX (penta-NbX, X = S, Se or Te) monolayers are designed to achieve the objectives. We demonstrate that these new materials are stable against mechanical strains, lattice dynamics and thermal fluctuations, because of the co-existence of ionic and covalent bonding between the Nb and X elements in these materials. We find that penta-NbX changes from metal to semiconductor as X changes from S/Se to Te. We show that penta-NbTe is a direct band-gap semiconductor with ultra-high carrier mobility (in the order of similar to 10(4) cm(2) V-1 s(-1)), which is higher than or comparable to that of most 2D semiconductors and promising for ultra-fast electronics. We further show that metallic penta-NbS are catalytically active for hydrogen evolution reaction because of its low overpotential over a wide range of hydrogen coverages. We expect that the penta-NbX monolayers may find applications in electronics and electrocatalysis.
Keyword	Two-dimensional materials First-principles calculations Electronics Hydrogen evolution reaction
DOI	10.1016/j.apsusc.2019.02.110
Language	英语
WOS Research Area	Chemistry ; Materials Science ; Physics
Publisher	ELSEVIER SCIENCE BV
Citation statistics	Cited Times:6[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.sic.ac.cn/handle/331005/27050
Collection	中国科学院上海硅酸盐研究所
Recommended Citation GB/T 7714	Chen, Wenzhou,Yang, Ming,Sun, Yi-Yang,et al. Design of pentagonal NbX monolayers for electronics and electrocatalysis[J]. APPLIED SURFACE SCIENCE,2019,479:595.
APA	Chen, Wenzhou,Yang, Ming,Sun, Yi-Yang,Kawazoe, Yoshiyuki,Shi, Xingqiang,&Pan, Hui.(2019).Design of pentagonal NbX monolayers for electronics and electrocatalysis.APPLIED SURFACE SCIENCE,479,595.
MLA	Chen, Wenzhou,et al."Design of pentagonal NbX monolayers for electronics and electrocatalysis".APPLIED SURFACE SCIENCE 479(2019):595.

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