• Journal of the Korean Chemical Society
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• v.67 no.5
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• pp.333-338
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• 2023

In this study, the H₂O reaction with SiO clusters was investigated using ab initio Monte Carlo simulations and density functional theory calculations. Three chemistry models, PBE1/DGDZVP (Model 1), PBE1/DGDZVP (Si atom), and aug-cc-pVDZ (O and H atoms), (Model 2) and PBE1/aug-cc-pVDZ (Model 3), were used. The average bond lengths, as well as the relative and reaction energies, were calculated using Models 1, 2, and 3. The average bond lengths of Si-O and O-H are 1.67-1.75 Å and 0.96-0.97 Å, respectively, using Models 1, 2, and 3. The most stable structures were formed by the H transfer from an H₂O molecule except for Si₃O₃-H₂O-1 cluster. The Si₃O₃ cluster with H₂O exhibited the lowest reaction energy. In addition, the Bader charge distributions of the Si_nO_n and (SiO)_n-H₂O clusters with n = 1-7 were calculated using Model 1. We determined that the reaction sites between H₂O and the SiO clusters possessed the highest fraction of electrons.

• Proceedings of the KIEE Conference
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• 1994.07b
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• pp.1463-1465
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• 1994

The electrical characteristics of $Al/Ta_2O_5/Si$ metal-oxide-semiconductor (MOS) capacitors were studied. $Ta_2O_5$ films on p-type silicon had been prepared by ionized cluster beam epitaxy technique (ICBE). This $Ta_2O_5$ films have low leakage current, high breakdown strength and low flat band shift. In this research, a single crystalline cpitaxial film of $Ta_2O_5$ has been grown on p-Si wafer using an ICBE technique. The native oxide layer ($SiO_2$) on the silicon substrate was removed below $500^{\circ}C$ by use of an accelerated arsenic ion beam, instead of a high temperature deposition. $Ta_2O_5$ films formed by ICBE technique can be received considerable attention for applications to coupling capacitors, gate dielectrics in MOS devices, and memory storage capacitor insulator because of their high dielectric constants above 20 and low temperature process.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.11 no.3
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• pp.89-95
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• 2001

The CZ-silicon crystal was annealed at $1350^{\circ}C$ to dissolve the vacancy type grown-in defects. A this temperature, the equilibrium concentration of the oxygen in the silicon crystal is around $1.7{\times}10^{18}$ which induces the oxygen undersaturation in the silicon crystal. This situation results in the faster dissolution of the grown-in defects in the bulk of the silicon wafer than near the surface. This indicates the possibility that the presence of the higher concentration of silicon interstitial hinders the dissolution of the grown-in defects, which were known to compose of the vacancy clusters with surrounding silicon oxide film. This expectation was confirmed by the observation that the slower dissolution of the grown-in defects near the surface of the silicon wafer in the oxygen atmosphere than in the argon atmosphere. This result is quite opposite to the previous argument hat presence of the excess silicon interstitial leads to faster dissolution of the vacancy type defects.

• Journal of the Korean Chemical Society
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• v.60 no.4
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• pp.239-244
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• 2016

We investigated the structures and electronic properties of Cu_mSiO_m+1 clusters with m = 0 - 7. For these clusters, we replaced a Cu atom in the copper oxide clusters with a Si atom. The B3LYP functional and LANL2DZ basis set were used for optimization of the molecular structures of all neutral and charged clusters. The bond distances, bond angles, and Mulliken charges were calculated to study the structural properties. In addition, in order to understand the electronic properties, we examined the ionization energies, electronic affinities, and second differences in energies.

• Proceedings of the KIEE Conference
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• 1990.07a
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• pp.250-253
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• 1990

A single-crystalline epitaxial film of GaAs has been grown on Si using an ionized cluster beam technique. The native oxide layer on the silicon substrate was removed at $550^{\circ}C$ by use of an accelerated arsonic ion beam, instead of a high-temperature desorption. During the growth the substrate temperature was maintained at $550^{\circ}C$. Transmission electron microscopy and electron diffraction data suggest that the eats layer is an epitaxially grown single-crystalline layer.

• Journal of the Korean institute of surface engineering
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• v.29 no.6
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• pp.809-815
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• 1996

$Y_2O_3$-based metal-insulator-semiconductor (MIS) structure on p-Si(100) has been studied. Films were prepared by UHV reactive ionized cluster beam deposition (r-ICBD) system. The base pressure of the system was about $1 \times 10^{-9}$ -9/ Torr and the process pressure $2 \times 10^{-5}$ Torr in oxygen ambience. Glancing X-ray diffraction(GXRD) and in-situ reflection high energy electron diffracton(RHEED) analyses were performed to investigate the crystallinity of the films. The results show phase change from amorphous state to crystalline one with increasingqr acceleration voltage and substrate temperature. It is also found that the phase transformation from $Y_2O_3$(111)//Si(100) to $Y_2O_3$(110)//Si(100) in growing directions takes place between $500^{\circ}C$ and $700^{\circ}C$. Especially as acceleration voltage is increased, preferentially oriented crystallinity was increased. Finally under the condition of above substrate temperature $700^{\circ}C$ and acceleration voltage 5kV, the $Y_2O_3$films are found to be grown epitaxially in direction of $Y_2O_3$(1l0)//Si(100) by observation of transmission electron microscope(TEM). Capacitance-voltage and current-voltage measurements were conducted to characterize Al/$Y_2O_3$/Si MIS structure with varying acceleration voltage and substrate temperature. Deposited $Y_2O_3$ films of thickness of nearly 300$\AA$ show that the breakdown field increases to 7~8MV /cm at the same conditon of epitaxial growing. These results also coincide with XPS spectra which indicate better stoichiometric characteristic in the condition of better crystalline one. After oxidation the breakdown field increases to 13MV /cm because the MIS structure contains interface silicon oxide of about 30$\AA$. In this case the dielectric constant of only $Y_2O_3$ layer is found to be $\in$15.6. These results have demonstrated the potential of using yttrium oxide for future VLSI/ULSI gate insulator applications.