title: 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.
authors.affiliation: College of Materials Science and Engineering, Jilin University, Changchun 130012, China. xffan@jlu.edu.cn wtzheng@jlu.edu.cn.
authors.forename: H H
authors.initials: HH
authors.lastname: Huang
authors.affiliation: College of Materials Science and Engineering, Jilin University, Changchun 130012, China. xffan@jlu.edu.cn wtzheng@jlu.edu.cn.
authors.forename: Xiaofeng
authors.initials: X
authors.lastname: Fan
authors.affiliation: College of Materials Science and Engineering, Jilin University, Changchun 130012, China. xffan@jlu.edu.cn wtzheng@jlu.edu.cn and Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211-7010, USA.
authors.forename: David J
authors.initials: DJ
authors.lastname: Singh
authors.affiliation: Department of Control Science & Engineering, Jilin University, Changchun 130012, China.
authors.forename: Hong
authors.initials: H
authors.lastname: Chen
authors.affiliation: College of Materials Science and Engineering, Jilin University, Changchun 130012, China. xffan@jlu.edu.cn wtzheng@jlu.edu.cn.
authors.forename: Q
authors.initials: Q
authors.lastname: Jiang
authors.affiliation: College of Materials Science and Engineering, Jilin University, Changchun 130012, China. xffan@jlu.edu.cn wtzheng@jlu.edu.cn.
authors.forename: W T
authors.initials: WT
authors.lastname: Zheng