Density of states (DOS) and orbital resolved partial DOS (PDOS) of the occupied and unoccupied MOs near the band gap for the , , and clusters. PDOS (left) and DOS (right) for (a) the cluster and (b) the cluster.
The electronic optical properties of the , , and mediums. (a) The electronic polarizabilities calculated by the band-gap values and DOS distributions using Eqs. (9) and (10). (b) The electronic dielectric constants calculated from the electronic polarizabilities using Eq. (11).
Real-time spectroscopic ellipsometry spectra measured at every during the films growth. (a) The decreases gradually with virtually maintaining the overall curve shape when the number of cycles increases. (b) The spectrum curve shows almost no change because it was less sensitive to the phase shift due to an increase in the film thickness.
(a) Photon energy dependence of average dielectric constants measured at every and (b) the total film thickness as a function of the number of cycles.
(a) Comparison of the experimental results obtained from SE spectra with the theoretical results for , , and . (b) A schematic diagram of two different growth processes: the first stage in which formation of the interfacial layers is dominant and the second stage in which formation of pure hafnia is dominant.
TEM image of the thin film deposited by pulsed-source MOCVD in the optimized conditions described in Sec. II. The thickness of interfacial layer and total film were approximately 2.1 and , respectively.
Composition analysis for the thin film deposited by pulsed-source MOCVD in the optimized conditions described in Sec. II by EDX evaluation. (a) Scanning TEM dark field image of the sample. The solid line was the location for line scan of EDX analysis. (b) The distribution profile of the Hf, O, and Si along the solid line in (a).
Cluster models extracted from random network of the amorphous thin film for calculations. The large circles are for Si or Hf and the small circles are for O or . The sticks are for the bonds. In the case of cluster, both of the and are Si atoms, Si–O bond length (Ref. 35) and Si–O–Si bond angle (Refs. 36 and 37). In the case of cluster, both of the and are Hf atoms, Hf–O bond length (Ref. 38) and Hf–O–Hf bond angle . In the case of cluster, is a Si atom and is a Hf atom, Si–O bond length and Hf–O bond length , Si–O–Hf bond angle .
Parameters used in the optical property calculations for the , , and mediums. The oscillator strengths representing the optical transition probabilities and the relaxation coefficients representing the optical transition relaxation process were assumed to be 0.017 and for all pairs of MOs, and , respectively.
Positions of atoms or ions in the , , and clusters.
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