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arXiv · 1708.04353

Enhanced piezoelectricity and electronic band structure transition assisted by atomic shift in MoS2 monolayer

Sheng Yu·Quinton Rice·Tikaram Neupane·Bagher Tabibi·Felix Jaetae Seo
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Abstract

Piezoelectricity appears in the inversion asymmetric crystal that converts mechanical deformational force to electricity. Two-dimensional transition metal dichalcolgenide (TMDC) monolayers exhibit the piezoelectric effect due to the inversion asymmetry. The intrinsic piezoelectric coefficient (e11) of MoS2 is ~298 pC/m. For the single atomic shift of Mo of 20% along the armchair direction, the piezoelectric coefficient (e11) of MoS2 with 5x5 unit cells was enhanced up to 18%, and significantly modified the band structure. The single atomic shift in the MoS2 monolayer also induced new energy levels inside the forbidden bandgap. The defect-induced energy levels for a Mo atom shift along the armchair direction are relatively deeper than the energy levels for a S atom shift along the same direction. It indicates that the piezoelectricity and band structure of MoS2 can be engineered by a single atomic shift in the monolayer with multi unit cells for mechano-electrical applications.

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Sheng Yu, Quinton Rice, Tikaram Neupane, Bagher Tabibi, Felix Jaetae Seo. 2017-08-14. Enhanced piezoelectricity and electronic band structure transition assisted by atomic shift in MoS2 monolayer. https://arxiv.org/abs/1708.04353

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