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  Bilayer SnS2: Tunable stacking sequence by charging and loading pressure

Bacaksiz, C., Cahangirov, S., Rubio, A., Senger, R. T., Peeters, F. M., & Sahin, H. (2016). Bilayer SnS2: Tunable stacking sequence by charging and loading pressure. Physical Review B, 93(12): 125403. doi:10.1103/PhysRevB.93.125403.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-0415-F Version Permalink: http://hdl.handle.net/21.11116/0000-0004-918B-B
Genre: Journal Article

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PhysRevB.93.125403.pdf (Publisher version), 3MB
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Copyright Date:
2016
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© American Physical Society

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http://dx.doi.org/10.1103/PhysRevB.93.125403 (Publisher version)
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http://arxiv.org/abs/1602.01824 (Preprint)
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 Creators:
Bacaksiz, C.1, Author
Cahangirov, S.2, Author
Rubio, Angel3, 4, 5, Author              
Senger, R. T.1, Author
Peeters, F. M.6, Author
Sahin, H.6, Author
Affiliations:
1Department of Physics, Izmir Institute of Technology, 35430 Izmir, Turkey, ou_persistent22              
2UNAM-National Nanotechnology Research Center, Bilkent University, 06800 Ankara, Turkey, ou_persistent22              
3Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2074320              
4Nano-Bio Spectroscopy Group and ETSF, Departamento de Física de Materiales, Universidad del Pais Vasco, CFM CSIC-UPV/EHU-MPC and DIPC, 20018 San Sebastian, Spain, ou_persistent22              
5Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany, ou_persistent22              
6Department of Physics, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp, Belgium, ou_persistent22              

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Free keywords: Mesoscale and Nanoscale Physics
 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.

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Language(s): eng - English
 Dates: 2016-01-132016-03-032016-03-15
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevB.93.125403
arXiv: 1602.01824
 Degree: -

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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 93 (12) Sequence Number: 125403 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008