Beilstein J. Nanotechnol.2023,14, 1093–1105, doi:10.3762/bjnano.14.90
displacements due to significant mismatch. Finally, analyzing the electronic properties, we demonstrate that Au/Ge systems have metallic character, but covalent-like bonding states between interfacial Ge and Au atoms are also present.
Keywords: Au/Geheterostructures; density functional theory; electronic
separation (adhesion) were used. We applied first principles methods based on density functional theory (DFT) to study Au/Geheterostructures with different interfacial plane orientations.
The remainder of the paper is organized as follows. In the Methodology section the calculation details are given, and
provide surface energy details for gold and germanium crystals and the charge density differences for the Au/Geheterostructures.
Methodology
Interfacial energy and the work of separation in DFT calculations
In contrast to the bulk phase of a material, the surface atoms have an incomplete set of neighbors
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Figure 1:
Surfaces of Au and Ge slabs investigated in our study, with experimental interatomic distances: (a)...