Strain induced effects on the electronic and phononic properties of 2H and 1T<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si11.svg" display="inline" id="d1e274"><mml:msup><mml:mrow /><mml:mrow><mml:mo>′</mml:mo></mml:mrow></mml:msup></mml:math> monolayer MoS2
نویسندگان
چکیده
First-principles calculations have been performed on the 2H and 1T′ phase of single-layer MoS2. We addressed strain-induced tunability electronic phononic properties both phases, compared their stability. For phase, a direct to indirect band gap transition, followed by lowering leading semiconductor metal is observed. The applied strain destroys semimetallic nature phase. Significant changes in frequency dispersion phonon branches are With increasing strain, out-of-plane acoustic mode (ZA) turns imaginary, suggesting possibility transition or instability crystal structure. appears withstand larger amount indicating better stability also highlight significance anisotropic strain-engineering tuning limit monolayer 1T′-MoS2.
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ژورنال
عنوان ژورنال: Physica B-condensed Matter
سال: 2023
ISSN: ['1873-2135', '0921-4526']
DOI: https://doi.org/10.1016/j.physb.2023.414701