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Design of pentagonal NbX monolayers for electronics and electrocatalysis
Chen W.1; Yang M.3; Sun Y.-Y.4; Kawazoe Y.6; Shi X.2; Pan H.1
Source PublicationApplied Surface Science

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 ~10 cm V s ), 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.

KeywordElectronics First-principles Calculations Hydrogen Evolution Reaction Two-dimensional Materials
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Document TypeJournal article
Affiliation1.Universidade de Macau
2.Southern University of Science and Technology
3.A-Star, Institute of Materials Research and Engineering
4.Shanghai Institute of Ceramics Chinese Academy of Sciences
5.SRM Institute of Science and Technology
6.Tohoku University
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GB/T 7714
Chen W.,Yang M.,Sun Y.-Y.,et al. Design of pentagonal NbX monolayers for electronics and electrocatalysis[J]. Applied Surface Science,2019,479:595-600.
APA Chen W.,Yang M.,Sun Y.-Y.,Kawazoe Y.,Shi X.,&Pan H..(2019).Design of pentagonal NbX monolayers for electronics and electrocatalysis.Applied Surface Science,479,595-600.
MLA Chen W.,et al."Design of pentagonal NbX monolayers for electronics and electrocatalysis".Applied Surface Science 479(2019):595-600.
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