Predicting a new phase (T′′) of two-dimensional transition metal di-chalcogenides and strain-controlled topological phase transition

Ma, Fengxian, Gao, Guoping, Jiao, Yalong, Gu, Yuantong, Bilic, Ante, Zhang, Haijun, Chen, Zhongfang, & Du, Aijun (2016) Predicting a new phase (T′′) of two-dimensional transition metal di-chalcogenides and strain-controlled topological phase transition. Nanoscale, 8(9), pp. 4969-4975.

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Single layered transition metal dichalcogenides have attracted tremendous research interest due to their structural phase diversities. By using a global optimization approach, we have discovered a new phase of transition metal dichalcogenides (labelled as T′′), which is confirmed to be energetically, dynamically and kinetically stable by our first-principles calculations. The new T′′ MoS2 phase exhibits an intrinsic quantum spin Hall (QSH) effect with a nontrivial gap as large as 0.42 eV, suggesting that a two-dimensional (2D) topological insulator can be achieved at room temperature. Most interestingly, there is a topological phase transition simply driven by a small tensile strain of up to 2%. Furthermore, all the known MX2 (M = Mo or W; X = S, Se or Te) monolayers in the new T′′ phase unambiguously display similar band topologies and strain controlled topological phase transitions. Our findings greatly enrich the 2D families of transition metal dichalcogenides and offer a feasible way to control the electronic states of 2D topological insulators for the fabrication of high-speed spintronics devices.

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9 citations in Scopus
10 citations in Web of Science®
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ID Code: 91481
Item Type: Journal Article
Refereed: Yes
DOI: 10.1039/C5NR07715J
ISSN: 2040-3372
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2015 The Royal Society of Chemistry
Deposited On: 23 Dec 2015 04:21
Last Modified: 22 Jun 2016 23:57

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