TY  - JOUR
AU  - Bosnar, Mihovil
AU  - Caciuc, Vasile
AU  - Atodiresei, Nicolae
AU  - Lončarić, Ivor
AU  - Blügel, Stefan
TI  - Se intercalation between Pt Se 2 and the Pt surface during synthesis of Pt Se 2 by direct selenization of Pt(111)
JO  - Physical review / B
VL  - 102
IS  - 11
SN  - 2469-9950
CY  - Woodbury, NY
PB  - Inst.
M1  - FZJ-2020-03246
SP  - 115427
PY  - 2020
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000571652300006
DO  - DOI:10.1103/PhysRevB.102.115427
UR  - https://juser.fz-juelich.de/record/884770
ER  -