(a) The unit cell structure of Si-terminated used for the surface electronic properties calculations. (b) The total and partial density of states of atoms in each layer of the unit cell.
(a) The top-down view of the reconstructed (0001) surface of the C-terminated . The dashed parallelogram indicates the unit mesh. (b) A side view of the unit cell. (c) The total density of states and partial density of states of atoms in each layer of the unit cell.
Supercells constructed for DFT calculations consisting of six layers of (0001), five layers of monoclinic , and of vacuum. (a) Structure with a Si-terminated interface. (b) Structure with a C-terminated interface.
XPS spectra of (a) Si peak for bulk , (b) Hf peak for a film on , (c) Hf and Si peaks for a film on , and (d) the valence band spectra of bulk and a film on .
Partial density of states at the interface and second layer for the (a) Si-terminated and (b) C-terminated supercells.
A schematic illustration of the band alignment determination methods by XPS analysis and DFT calculations.
Least-squares fit of (a) and (b) valence band spectra with the corresponding instrumentally broadened theoretical density of states.
Electrostatic potential as a function of distance across the interface for the (a) Si-terminated and (b) C-terminated structures of .
Comparison of band alignment results based on XPS analysis and DFT calculations.
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