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  Stable monolayer honeycomb-like structures of RuX2 (X=S, Se)

Ersan, F., Cahangirov, S., Gökoğlu, G., Rubio, A., & Aktürk, E. (2016). Stable monolayer honeycomb-like structures of RuX2 (X=S, Se). Physical Review B, 94(15): 155415. doi:10.1103/PhysRevB.94.155415.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-A34F-D Version Permalink: http://hdl.handle.net/21.11116/0000-0004-90D5-8
Genre: Journal Article

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PhysRevB.94.155415.pdf (Publisher version), 3MB
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https://doi.org/10.1103/PhysRevB.94.155415 (Publisher version)
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 Creators:
Ersan, Fatih1, Author
Cahangirov, Seymur2, Author
Gökoğlu, Gökhan3, Author
Rubio, Angel4, 5, Author              
Aktürk, Ethem1, 6, Author
Affiliations:
1Department of Physics, Adnan Menderes University, Aydın 09010, Turkey, ou_persistent22              
2UNAM-Institute of Materials Science and Nanotechnology, Bilkent University, Ankara 06800, Turkey, ou_persistent22              
3Department of Physics, Karabük University, 78050 Karabük, Turkey, ou_persistent22              
4Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
5Nano-Bio Spectroscopy Group and ETSF, Dpto. Fisica de Materiales, Universidad del País Vasco, 20018 San Sebastián, Spain, ou_persistent22              
6Nanotechnology Application and Research Center, Adnan Menderes University, Aydın 09010, Turkey, ou_persistent22              

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 Abstract: Recent studies show that several metal oxides and dichalcogenides (MX2), which exist in nature, can be stable in two-dimensional (2D) form and each year several new MX2 structures are explored. The unstable structures in H (hexagonal) or T (octahedral) forms can be stabilized through Peierls distortion. In this paper, we propose new 2D forms of RuS2 and RuSe2 materials. We investigate in detail the stability, electronic, magnetic, optical, and thermodynamic properties of 2D RuX2 (X=S, Se) structures from first principles. While their H and T structures are unstable, the distorted T structures (T′−RuX2) are stable and have a nonmagnetic semiconducting ground state. The molecular dynamic simulations also confirm that T′−RuX2 systems are stable even at 500 K without any structural deformation. T′−RuS2 and T′−RuSe2 have indirect band gaps with 0.745 eV (1.694 eV with HSE) and 0.798 eV (1.675 eV with HSE) gap values, respectively. We also examine their bilayer and trilayer forms and find direct and smaller band gaps. We find that AA stacking is more favorable than the AB configuration. The new 2D materials obtained can be good candidates with striking properties for applications in semiconductor electronic, optoelectronic devices, and sensor technology.

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Language(s): eng - English
 Dates: 2016-07-222016-10-112016-10-15
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevB.94.155415
 Degree: -

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Project name : Computing resources used in this work were provided by the TUBITAK ULAKBIM, High Performance and Grid Computing Center (Tr-Grid e-Infrastructure). S.C. acknowledges support from The Scientific and Technological Research Council of Turkey (TUBITAK) under the project number 115F388. A.R. acknowledges financial support from the European Research Council (ERC-2015-AdG-694097), Spanish grant (FIS2013-46159-C3-1-P), Grupos Consolidados (IT578-13), and AFOSR Grant No. FA2386-15-1-0006 AOARD 144088, H2020-NMP-2014 project MOSTOPHOS (GA No. 646259) and COST Action MP1306 (EUSpec).
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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: 94 (15) Sequence Number: 155415 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008