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Article: Multivalency-Driven Formation of Te-Based Monolayer Materials: A Combined First-Principles and Experimental study

TitleMultivalency-Driven Formation of Te-Based Monolayer Materials: A Combined First-Principles and Experimental study
Authors
Issue Date2017
PublisherAmerican Physical Society. The Journal's web site is located at http://prl.aps.org
Citation
Physical Review Letters, 2017, v. 119 n. 10, article no. 106101 , p. 1-5 How to Cite?
Abstract© 2017 American Physical Society. Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practical importance. Using the particle-swarm optimization method in combination with first-principles density functional theory calculations, here we predict a new category of 2D monolayers named tellurene, composed of the metalloid element Te, with stable 1T-MoS2-like (α-Te), and metastable tetragonal (β-Te) and 2H-MoS2-like (γ-Te) structures. The underlying formation mechanism is inherently rooted in the multivalent nature of Te, with the central-layer Te behaving more metal-like (e.g., Mo), and the two outer layers more semiconductorlike (e.g., S). We also show that the α-Te phase can be spontaneously obtained from the magic thicknesses divisible by three layers truncated along the [001] direction of the trigonal structure of bulk Te, and both the α- and β-Te phases possess electron and hole mobilities much higher than MoS2. Furthermore, we present preliminary but convincing experimental evidence for the layering behavior of Te on HOPG substrates, and predict the importance of multivalency in the layering behavior of Se. These findings effectively extend the realm of 2D materials to group-VI elements.
Persistent Identifierhttp://hdl.handle.net/10722/248511
ISSN
2017 Impact Factor: 8.839
2015 SCImago Journal Rankings: 3.731
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorZhu, ZL-
dc.contributor.authorCai, XL-
dc.contributor.authorYi, SH-
dc.contributor.authorChen, J-
dc.contributor.authorDai, Y-
dc.contributor.authorNiu, CY-
dc.contributor.authorGuo, ZX-
dc.contributor.authorXie, MH-
dc.contributor.authorLiu, F-
dc.contributor.authorCho, JH-
dc.contributor.authorJia, Y-
dc.contributor.authorZhang, ZY-
dc.date.accessioned2017-10-18T08:44:21Z-
dc.date.available2017-10-18T08:44:21Z-
dc.date.issued2017-
dc.identifier.citationPhysical Review Letters, 2017, v. 119 n. 10, article no. 106101 , p. 1-5-
dc.identifier.issn0031-9007-
dc.identifier.urihttp://hdl.handle.net/10722/248511-
dc.description.abstract© 2017 American Physical Society. Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practical importance. Using the particle-swarm optimization method in combination with first-principles density functional theory calculations, here we predict a new category of 2D monolayers named tellurene, composed of the metalloid element Te, with stable 1T-MoS2-like (α-Te), and metastable tetragonal (β-Te) and 2H-MoS2-like (γ-Te) structures. The underlying formation mechanism is inherently rooted in the multivalent nature of Te, with the central-layer Te behaving more metal-like (e.g., Mo), and the two outer layers more semiconductorlike (e.g., S). We also show that the α-Te phase can be spontaneously obtained from the magic thicknesses divisible by three layers truncated along the [001] direction of the trigonal structure of bulk Te, and both the α- and β-Te phases possess electron and hole mobilities much higher than MoS2. Furthermore, we present preliminary but convincing experimental evidence for the layering behavior of Te on HOPG substrates, and predict the importance of multivalency in the layering behavior of Se. These findings effectively extend the realm of 2D materials to group-VI elements.-
dc.languageeng-
dc.publisherAmerican Physical Society. The Journal's web site is located at http://prl.aps.org-
dc.relation.ispartofPhysical Review Letters-
dc.rightsCopyright 2017 by The American Physical Society. This article is available online at https://doi.org/10.1103/PhysRevLett.119.106101-
dc.titleMultivalency-Driven Formation of Te-Based Monolayer Materials: A Combined First-Principles and Experimental study-
dc.typeArticle-
dc.identifier.emailGuo, ZX: zxguo@hku.hk-
dc.identifier.emailXie, MH: physhead@hku.hk-
dc.identifier.authorityGuo, ZX=rp02451-
dc.identifier.authorityXie, MH=rp00818-
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1103/PhysRevLett.119.106101-
dc.identifier.scopuseid_2-s2.0-85029706699-
dc.identifier.hkuros279422-
dc.identifier.volume119-
dc.identifier.issue10-
dc.identifier.spagearticle no. 106101, p. 1-
dc.identifier.epagearticle no. 106101, p. 5-
dc.identifier.isiWOS:000409265000005-
dc.publisher.placeUnited States-

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