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A First‐Principles Study of Electronic Properties of Twisted MoTe 2
Author(s) -
Wu Jiafang,
Meng Lijun,
Yu Jun,
Li Yizhi
Publication year - 2020
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201900412
Subject(s) - condensed matter physics , materials science , brillouin zone , semiconductor , band gap , direct and indirect band gaps , electronic structure , phase transition , physics , optoelectronics
The electronic properties of the twisted transition metal dichalcogenide MoTe 2 through first‐principles calculations are investigated. The interlayer interaction is corrected by van der Waals correction. Some local stable twisted configurations are obtained by calculating the interlayer binding energy as a function of twist angle. The calculations indicate that the size of bandgap is dependent on the twist angle, and a transition from indirect to direct bandgap semiconductor is identified for both bulk and bilayer twisted 2H‐MoTe 2 . The uniaxial compression significantly changes the bands and results in a phase transition from the original semiconductor to metal. Under uniaxial tensile, the valence‐band maxima (VBM) change from the Brillouin zone (BZ) center point Γ to the BZ face center point M. Interestingly, a phase transition from the semiconductor to metal is identified under both biaxial compression and tensile. The VBM, conduction‐band minima, and the orbital components around the Fermi level demonstrate a dramatic change under biaxial strain, which leads to a great change in optical and electronic transport properties of twisted MoTe 2 . These results are useful for the understanding of the electronic properties of twisted systems and the applications of twisted layered materials in future electronic devices.