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Title: Bilayer SnS2: Tunable stacking sequence by charging and loading pressure
Authors: Bacaksız, Cihan
Cahangirov, Seymur
Rubio, Angel
Senger, Ramazan Tugrul
Peeters, François M.
Şahin, Hasan
Keywords: Bilayer structures
Stacking order
Issue Date: 3-Mar-2016
Publisher: American Physical Society
Source: Bacaksız, C., Cahangirov, S., Rubio, A., Senger, R.T., Peeters, F. M., and Şahin, H. (2016). Bilayer SnS2: Tunable stacking sequence by charging and loading pressure. Physical Review B, 93(12). doi:10.1103/PhysRevB.93.125403
Abstract: Employing density functional theory-based methods, we investigate monolayer and bilayer structures of hexagonal SnS2, which is a recently synthesized monolayer metal dichalcogenide. Comparison of the 1H and 1T phases of monolayer SnS2 confirms the ground state to be the 1T phase. In its bilayer structure we examine different stacking configurations of the two layers. It is found that the interlayer coupling in bilayer SnS2 is weaker than that of typical transition-metal dichalcogenides so that alternative stacking orders have similar structural parameters and they are separated with low energy barriers. A possible signature of the stacking order in the SnS2 bilayer has been sought in the calculated absorbance and reflectivity spectra. We also study the effects of the external electric field, charging, and loading pressure on the characteristic properties of bilayer SnS2. It is found that (i) the electric field increases the coupling between the layers at its preferred stacking order, so the barrier height increases, (ii) the bang gap value can be tuned by the external E field and under sufficient E field, the bilayer SnS2 can become a semimetal, (iii) the most favorable stacking order can be switched by charging, and (iv) a loading pressure exceeding 3 GPa changes the stacking order. The E-field tunable band gap and easily tunable stacking sequence of SnS2 layers make this 2D crystal structure a good candidate for field effect transistor and nanoscale lubricant applications.
ISSN: 2469-9950
Appears in Collections:Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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