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

Physical Chemistry Chemical Physics : PCCP
H H HuangW T Zheng

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.

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Citations

Apr 14, 2016·Physical Chemistry Chemical Physics : PCCP·Xaiofeng FanW T Zheng
Aug 5, 2017·Physical Chemistry Chemical Physics : PCCP·Swastika BanerjeeSwapan K Pati
Oct 18, 2018·Physical Chemistry Chemical Physics : PCCP·H H HuangW T Zheng
Jun 21, 2019·Scientific Reports·Jyun-Hong HuangTuo-Hung Hou
Jan 23, 2018·Beilstein Journal of Nanotechnology·Xiaoli Sun, Zhiguo Wang
May 27, 2020·Chemical Society Reviews·Maria S Sokolikova, Cecilia Mattevi
Nov 28, 2017·Physical Chemistry Chemical Physics : PCCP·Joshua Young, Thomas L Reinecke
Jun 24, 2020·Journal of Materials Research·Jin Myung KimSungWoo Nam
Jan 1, 2017·2d Materials·Sean M OliverPatrick M Vora
Apr 22, 2021·Nanotechnology·Sage R BauersSanjini U Nanayakkara
Aug 12, 2021·ACS Nano·Ya DengZheng Liu
Mar 6, 2018·Chemistry of Materials : a Publication of the American Chemical Society·Kenan ElibolJani Kotakoski
Sep 17, 2021·Physical Chemistry Chemical Physics : PCCP·Mohamed A HelalMohamed M Fadlallah

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