The Ground State of Epitaxial Germanene on Ag(111)

Two-dimensional (2D) honeycomb lattices beyond graphene, such as germanene, appear very promising due to their outstanding electronic properties, such as the quantum spin Hall effects. While there have been many claims of germanene monolayers up to now, no experimental evidence of a honeycomb structure has been provided up to now for these grown monolayers. Using scanning tunneling microscopy (STM), surface X-ray diffraction (SXRD), and density functional theory, we have elucidated the Ge- induced (root 109 x root 109)R +/- 24.5 degrees reconstruction on Ag(111). We demonstrate that a powerful algorithm combining SXRD with STM allows us to solve a giant surface reconstruction with more than a hundred atoms per unit cell. Its extensive unit cell indeed consists of 98 2-fold or 3-fold coordinated Ge atoms, forming a periodic arrangement of pentagons, hexagons, and heptagons, with the inclusion of six dispersed Ag atoms. By analogy, we show that the (7 root 7 x 7 root 7)R +/- 19.1 degrees reconstruction obtained by segregation of Ge through an epitaxial Ag/Ge(111) film possesses a similar structure, i.e., Ge pentagons/hexagons/heptagons with a few Ag atoms. Such an organization is more stable than that of pure Ge monolayers and can be assigned to the ground state of epitaxial germanene.

Automated summary

Through scanning tunneling microscopy (STM), surface X-ray diffraction (SXRD), and density functional theory, we have revealed a Ge-induced (root 109 x root 109)R +/- 24.5 degrees reconstruction on Ag(111). We have demonstrated the possibility of solving a giant surface reconstruction using SXRD and STM. The reconstructed structure consists of Ge pentagons, hexagons, and heptagons, with the inclusion of a few dispersed Ag atoms.