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Current Applied Physics
Article . 2019 . Peer-reviewed
License: Elsevier TDM
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2018
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Strain effects on phase transitions in transition metal dichalcogenides

Authors: Seoung-Hun Kang; Young-Kyun Kwon;

Strain effects on phase transitions in transition metal dichalcogenides

Abstract

We perform density functional theory calculation to investigate the structural and electronic properties of various two-dimensional transition metal dichalcogenides, MX$_2$ (M$=$Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, or W, and X$=$S or Se), and their strain-induced phase transitions. We evaluate the relative stability and the activation barrier between the octahedral-$T$ and the trigonal-$H$ phases of each MX$_2$. It is found that the equilibrium and phase transition characteristics of MX$_2$ can be classified by the group to which its metal element M belongs in the periodic table. MX$_2$ with M in the group 4 (Ti, Zr, or Hf), forms an octahedral-$T$ phase, while that with an M in the group 6 (Cr, Mo, or W) does a trigonal-\textit{H} phase. On the other hand, MX$_2$ with M in the group 5 (V, Nb, Ta), which is in-between the groups 4 and 6, may form either phase with a similar stability. It is also found that their electronic structures are strongly correlated to the structural configurations: mostly metallic in the $T$ phase, while semiconducting in the $H$ phase, although there are some exceptions. We also explore the effects of an applied stress and find for some MX$_2$ materials that the resultant strain, either tensile or compressive, may induce a structural phase transition by reducing the transition energy barrier, which is, in some cases, accompanied by its metal-insulator transition.

19 pages, 6 figures, 3 tables

Related Organizations
Keywords

Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
11
Top 10%
Average
Top 10%
Green
bronze