Monolayer of PtSe2 on Pt(1 1 1): Is it metallic or insulating?

Abstract

Motivated by the recent synthesis of a PtSe2 monolayer by direct selenization of a Pt(1 1 1) substrate and in order to reproduce ARPES experimental results, we investigate if the PtSe2 film could have grown directly on top of the Pt substrate or if some buffer structure separates both of them. We calculate the electronic properties for different growth possibilities and come to the conclusion that the experimental outcome is not compatible with the growth of a PtSe2 monolayer directly on top of the Pt(1 1 1) substrate.