Bosnar, Mihovil; Caciuc, Vasile; Atodiresei, Nicolae; Lončarić, Ivor; Blügel, Stefan
(2020)
Se intercalation between PtSe2 and the Pt surface during synthesis of PtSe2 by direct selenization of Pt(111).
Physical Review B, 102
(11).
ISSN 2469-9950
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 3.24 Å, 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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