Table 4 The P 2p and In 3d complete screening (CS) and initial state (IS) model CLSs of several compositionally different semi-coherent HfO2/InP interfaces grouped in terms of the close O neighbors.

From: Unusual oxidation-induced core-level shifts at the HfO2/InP interface

NO

CS P

IS P

CS In

IS In

0

0.17–0.49

0.28–0.42

−0.41–0.20

−0.16–0.33

1

0.48–2.03 (1.10–2.03)

0.18–1.05 (0.71–1.05)

−0.58–0.52

−0.39–0.95

2

2.10–3.06

1.50–2.87

−0.39–0.47

−0.31–0.67

3

3.05–4.48

1.00–3.15

−0.38–0.46

−0.19–0.24

4

5.56

3.00

−0.63–0.66

−0.38–0.39

5

5.77

3.64

−0.84––0.33

−0.16–0.25

6

  

−0.10

0.12

  1. A P (In) atom has a close O neighbor, if the interatomic distance is smaller than 2.0 Å (2.7 Å). The chosen cutoffs are somewhat arbitrary (as the concept of bond), but the found trends are not affected by this slight arbitrariness. One P + 1 configuration is considered unlikely (having two relatively distant Hf neighbors in addition to one O neighbor). The parenthesis show values without this configuration. There is only one value for the P NO (number of close O neighbors) equal to four and five. These P atoms are above the interface layer and substitute Hf atoms. Similarly there is only one value for the In NO equal to six.
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