Se intercalation between PtSe2 and the Pt surface during synthesis of PtSe2 by direct selenization of Pt(111)

Mihovil Bosnar, Vasile Caciuc, Nicolae Atodiresei, Ivor Lončarić, and Stefan Blügel
Phys. Rev. B 102, 115427 – Published 22 September 2020

Abstract

Using the first principles calculations, we analyze the structural and electronic properties of a PtSe2 monolayer on Pt substrate, obtained by direct selenization of the Pt(111) surface [Wang et al., Nano Lett. 15, 4013 (2015)]. We demonstrate that in order to reproduce the experimental result that PtSe2 is physisorbed on the surface, the surface must be passivated. We propose that this passivation is most likely due to intercalation of Se atoms between PtSe2 and Pt surface during the selenization process. In this case the mean distance between the Se-passivated surface and PtSe2 is found to be 3.24Å, which is consistent with the distance that can be extracted from the scanning transmission electron microscopy image of the hybrid system, and the adsorption energy is found to fall into physisorption range. Therefore, our findings provide an insight into the synthesis of PtSe2 by direct selenization: A realistic structural model should include a Se-passivated surface and not a clean one.

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  • Received 7 August 2020
  • Accepted 25 August 2020

DOI:https://doi.org/10.1103/PhysRevB.102.115427

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Mihovil Bosnar1,*, Vasile Caciuc2, Nicolae Atodiresei2,†, Ivor Lončarić1, and Stefan Blügel2

  • 1Ruđer Bošković Institute, 10000 Zagreb, Croatia
  • 2Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich and JARA, D-52425 Jülich, Germany

  • *mbosnar@irb.hr
  • n.atodiresei@fz-juelich.de

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Issue

Vol. 102, Iss. 11 — 15 September 2020

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