Strain induced effects on the electronic and phononic properties of 2H and 1T${}^{\prime }$ monolayer MoS${}_2$

Abstract

First-principles calculations, within the framework of density functional theory, have been performed on the well-studied 2H and the less explored 1T${}^{\prime }$ phase of single-layer MoS${}_2$. We have addressed the strain-induced tunability of the electronic and phononic properties of both phases, and compared their stability against the applied strain. By considering a large number of strain profiles for both tensile and compressive stress, we have found that the electronic properties of both 2H and 1T${}^{\prime }$ phases are sensitive to the direction of the applied strain and can be tuned in a controlled way. For the 2H phase, in most cases, a direct to indirect band gap transition at lower strain and a semiconductor to metal transition at higher strain is observed. The applied strain destroys the semimetallic nature of the 1T${}^{\prime }$ phase via the overlapping of the bulk states with the topologically protected edge states. Significant strain-induced changes in the phononic properties, in the frequency of the phonon branches, as well as in the nature of the dispersion curves, are observed. A systematic change in the frequency of the optical phonon modes at the zone centre is seen for both phases. With increasing strain, the out-of-plane acoustic mode (ZA) turns imaginary, indicating a possibility of phase transition or instability of the crystal structure. The 2H phase appears to withstand a larger amount of strain and therefore possesses better stability compared to the 1T${}^{\prime }$ phase since the imaginary branch starts to appear at much lower values of strain in the latter case. We highlight the significance of strain engineering in tuning the electronic and phononic properties and the safe limit of the strain application in different polymorphs of single-layer MoS${}_2$.

11 pages, 8 captioned figures

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