(a) XRD and [(b) and (c)] HR-TEM images obtained from films in amorphous and metastable crystalline (fcc) phases, and , respectively. Metastable phase was obtained by annealing the amorphous film in UHV.
HRXPS shallow core-level and valence spectra obtained for an as-received (oxidized after contamination, denoted as with oxide), amorphous (blue line, denoted as ), and crystallized (red line, denoted as ) thin film. Valence spectra are shown in inset.
High-resolution (a) , (b) , and (c) shallow core-level spectra obtained with 250 eV photon energy and (d) with 635 eV photon energy. Deconvoluted and peaks were also shown in the spectrum for amorphous state .
Hydrogenated cluster model calculated in this work. Metastable phase can be represented by (a) six-isotropic and (b) three-short and three-elongated bond configurations. For amorphous state, (c) three-short bonds or, more realistically, three-short bonds with three long van der Waals bonds. (d) The BE difference in the for different positions of the Ge atom relative to the central position of the Te atoms, assuming cluster model as for Sb atoms discussed above.
(a) Energetically favorable 64-atom supercell models based on Stibnite-like building block for metastable state. Sb atoms in the models can have isotropic and anisotropic configurations. (b) The DOS of the orbitals calculated allowing all the above models.
The calibrated Sb–Te bond lengths.
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