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  New quantum spin Hall insulator in two-dimensional MoS2 with periodically distributed pores

Liu, P.-F., Zhou, L., Frauenheim, T., & Wu, L.-M. (2016). New quantum spin Hall insulator in two-dimensional MoS2 with periodically distributed pores. Nanoscale, 8(9), 4915-4921. doi:10.1039/c5nr08842a.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-3122-C Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002E-1DC1-8
Genre: Journal Article

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 Creators:
Liu, Peng-Fei1, Author
Zhou, Liujiang2, Author              
Frauenheim, Thomas1, Author
Wu, Li-Ming1, Author
Affiliations:
1External Organizations, ou_persistent22              
2Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863425              

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 Abstract: MoS2, one of the transition metal dichalcogenides (TMDs), has gained a lot of attention due to its excellent semiconductor characteristics and potential applications. Here, based on density functional theory methods, we predict a novel 2D QSH insulator in the porous allotrope of monolayer MoS2 (g-MoS2), consisting of MoS2 squares and hexagons. g-MoS2 has a nontrivial gap as large as 109 meV, comparable with previously reported 1T'-MoS2 (80 meV) and so-MoS2 (25 meV). We demonstrate that the origin of the 2D QSH effect in g-MoS2 originates from the pure d-d band inversion, different from the conventional band inversion between s-p, p-p or d-p orbitals. The new polymorph greatly enriches the TMD family and its stabilities are confirmed using phonon spectrum analysis. In particular, its porous structure endows it with the potential for efficient gas separation and energy storage applications.

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Language(s): eng - English
 Dates: 2016-03-262016-03-26
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000371479000011
DOI: 10.1039/c5nr08842a
 Degree: -

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Title: Nanoscale
Source Genre: Journal
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Publ. Info: Cambridge, UK : Royal Society of Chemistry
Pages: - Volume / Issue: 8 (9) Sequence Number: - Start / End Page: 4915 - 4921 Identifier: ISSN: 2040-3364
CoNE: https://pure.mpg.de/cone/journals/resource/2040-3364