Issue 5, 2016

Controlling phase transition for single-layer MTe2 (M = Mo and W): modulation of the potential barrier under strain

Abstract

Using first-principles DFT calculations, the pathway and the energy barrier of phase transition between 2H and 1T′ have been investigated for MoTe2 and WTe2 monolayers. The Phase transition is controlled by the simultaneous movement of metal atoms and Te atoms in their plane without the intermediate phase 1T. The energy barrier (less than 0.9 eV per formula cell) is not so high that the phase transition is dynamically possible. The relative stability of both 2H and 1T′ phases and the energy barrier for phase transition can be modulated by the biaxial and uniaxial strain. The dynamic energy barrier is decreased by applying the strain. The phase transition between 2H and 1T′ controlled by the strain can be used to modulate the electronic properties of MoTe2 and WTe2.

Graphical abstract: Controlling phase transition for single-layer MTe2 (M = Mo and W): modulation of the potential barrier under strain

Supplementary files

Article information

Article type
Paper
Submitted
03 十一月 2015
Accepted
11 一月 2016
First published
12 一月 2016
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2016,18, 4086-4094

Author version available

Controlling phase transition for single-layer MTe2 (M = Mo and W): modulation of the potential barrier under strain

H. H. Huang, X. Fan, D. J. Singh, H. Chen, Q. Jiang and W. T. Zheng, Phys. Chem. Chem. Phys., 2016, 18, 4086 DOI: 10.1039/C5CP06706E

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