Bayesian estimation analysis of X-ray photoelectron spectra; Application to Si 2p spectrum analysis of oxidized silicon surfaces

Shinotsuka, Hiroshi*; Nagata, Kenji*; Yoshikawa, Hideki*; Ogawa, Shuichi*; Yoshigoe, Akitaka

Applied Surface Science, 685, p.162001_1 - 162001_11, 2025/03

https://doi.org/10.1016/j.apsusc.2024.162001

Silicon (Si) 2p photoelectron spectra of thermally oxidized Si(001) surfaces were analyzed using Bayesian estimation, a type of mathematical statistical processing, considering spin-orbit interactions. The accuracy of the estimation of fitting parameters and the model selection of the number of peaks were discussed. The spectral analysis was performed without any prior information on the positions of other Si peaks, except for the prominent bulk Si peak, and without using chemical-state assumptions. Our method completely verified previous findings on the surface species and the changes in peaks due to oxidation-induced strain as oxidation progressed.

Local and electronic structures of NaNbO, AgNbO, and KNbO

Yoneda, Yasuhiro; Kobayashi, Toru; Tsuji, Takuya; Matsumura, Daiju; Saito, Yuji; Noguchi, Yuji*

Japanese Journal of Applied Physics, 63(9), p.09SP12_1 - 09SP12_10, 2024/09

https://doi.org/10.35848/1347-4065/ad72fc

NaNbO, AgNbO, and KNbO with ABO-type perovskite system is known to possess good ferroelectric properties. We directly determined the rattling space of each atom through local structure analysis. This analysis revealed the bonding sites with large fluctuations varied with varying ion size. Experimental evidence including soft X-ray absorption spectroscopy, indicates that the A-site ions are hybridized with oxygen.

Experimental determination of phase equilibria in the Mn-Zn binary system

Imatomi, Daisuke*; Ishikawa, Ryosuke*; Nakata, Akira*; Ito, Tatsuya; Han, K.*; Nagasako, Makoto*; Xu, X.*; Omori, Toshihiro*; Kainuma, Ryosuke*

Journal of Phase Equilibria and Diffusion, 45(1), p.3 - 17, 2024/02

https://doi.org/10.1007/s11669-023-01068-6

Phase equilibria in the Mn-Zn binary system were experimentally determined by chemical composition examination, crystal structure determination, and thermal analysis. Major changes were detected for the , , and phases. The -B2 single-phase region could not be confirmed in the studied system because a disordered body-centered cubic structure, which is identical to the Mn phase, was confirmed in a quenched sample from the previously proposed region of phase. The phase has been controversial whether the phase is separated into , , and phases or not. By studying a diffusion couple and several alloy compositions, it was established that the , , and phases are not separate and comprise a single phase. Furthermore, the phase is not present in the Zn-rich region of the system because the corresponding invariant reactions were not detected via thermal analysis.

Atomic bonding state of silicon oxide anodized in extremely diluted hydrofluoric solution

Arai, Taiki*; Yoshigoe, Akitaka; Motohashi, Mitsuya*

Zairyo No Kagaku To Kogaku, 60(5), p.153 - 158, 2023/10

Si oxide films are currently widely used as insulating materials in electronic devices and biomaterials. The atomic bonding state of these films significantly influences the properties of each device, thus it is particularly necessary to understand and control the chemical bonding state between Si and O in the films. In this study, the Si oxide films formed by anodic oxidation on Si substrate surfaces in extremely low concentrations of HF solutions were analyzed by X-ray photoelectron spectroscopy mainly focusing on Si2p and F1s spectra. Although the HF concentration is in the order of ppm, the films contain percent order of F atoms, suggesting the formation of Si-F and Si-O-F bonds in the films. It was also found that the different depth profiles for F and O atoms was observed, indicating that the surface reaction processes seem to be different depending on each element.

Analyses of hydrogen local environments in metals and intermetallic compounds using inelastic neutron scattering calculations based on first-principles hydrogen adiabatic potentials

Tatsumi, Kazuyoshi; Okudaira, Takuya*; Kofu, Maiko; Rozyczko, P.*

Journal of Physics; Condensed Matter, 36(37), p.375901_1 - 375901_13, 2023/06

https://doi.org/10.1088/1361-648X/ad559b

Impact of post-nitridation annealing in CO ambient on threshold voltage stability in 4H-SiC metal-oxide-semiconductor field-effect transistors

Hosoi, Takuji*; Osako, Momoe*; Moges, K.*; Ito, Koji*; Kimoto, Tsunenobu*; Sometani, Mitsuru*; Okamoto, Mitsuo*; Yoshigoe, Akitaka; Shimura, Takayoshi*; Watanabe, Heiji*

Applied Physics Express, 15(6), p.061003_1 - 061003_5, 2022/06

https://doi.org/10.35848/1882-0786/ac6f42

The combination of NO annealing and subsequent post-nitridation annealing (PNA) in CO ambient for SiO/SiC structures has been demonstrated to be effective in obtaining both high channel mobility and superior threshold voltage stability in SiC-based metal-oxide-semiconductor field-effect transistors (MOSFETs). N atoms on the SiO side of the SiO/SiC interface incorporated by NO annealing, which are plausible cause of charge trapping sites, could be selectively removed by CO-PNA at 1300C without oxidizing the SiC. CO-PNA was also effective in compensating oxygen vacancies in SiO, resulting high immunity against both positive and negative bias-temperature stresses.

-clustering in atomic nuclei from first principles with statistical learning and the Hoyle state character

Otsuka, Takaharu; Abe, Takashi*; Yoshida, Toru*; Tsunoda, Yusuke*; Shimizu, Noritaka*; Itagaki, Naoyuki*; Utsuno, Yutaka; Vary, J. P.*; Maris, P.*; Ueno, Hideki*

Nature Communications (Internet), 13, p.2234_1 - 2234_10, 2022/04

AA2021-0861.pdf:3.07MB

https://doi.org/10.1038/s41467-022-29582-0

no abstracts in English

High reactivity of HO vapor on GaN surfaces

Sumiya, Masatomo*; Sumita, Masato*; Tsuda, Yasutaka; Sakamoto, Tetsuya; Sang, L.*; Harada, Yoshitomo*; Yoshigoe, Akitaka

Science and Technology of Advanced Materials, 23(1), p.189 - 198, 2022/00

https://doi.org/10.1080/14686996.2022.2052180

GaN is an attracting material for power-electronic devices. Understanding the oxidation at GaN surface is important for improving metal-oxide-semiconductor (MOS) devices. In this study, the oxidation at GaN surfaces depending on the GaN crystal planes (+c, -c, and m-plane) was investigated by real time XPS and DFT-MD simulation. We found that HO vapor has the highest reactivity due to the spin interaction between HO and GaN surfaces. The bond length between the Ga and N on the -c GaN surface was increased by OH attacking the back side of three-fold Ga atom. The chemisorption on the m-plane was dominant. The intense reactions of oxidation and AlGaN formation for p-GaN were observed at the interface of the AlO layer deposited by ALD using HO vapor. This study suggests that an oxidant gas other than HO and O should be used to avoid unintentional oxidation during AlGaN atomi layer deposition.

Precise chemical state analyses of ultrathin hafnium films deposited on clean Si(111)-77 surface using high-resolution core-level photoelectron spectroscopy

Kakiuchi, Takuhiro*; Matoba, Tomoki*; Koyama, Daisuke*; Yamamoto, Yuki*; Kato, Daiki*; Yoshigoe, Akitaka

Surface Science, 701, p.121691_1 - 121691_8, 2020/11

https://doi.org/10.1016/j.susc.2020.121691

Ultrathin hafnium films on Si(111)-77 were studied using synchrotron radiation photoelectron spectroscopies to reveal the chemical states at interface and surface. Ultrathin Hf layers grow on clean Si(111)-77 surface by lever rule. Surface and interface of Hf/Si(111) contain three components (metallic Hf layers, Hf monosilicide (HfSi) and Si-rich Hf silicide). Ultrathin Hf layers changes HfSi islands on bared Si(111)-77 surface after annealing at 1073 K. It was found that the long axes of the rectangle islands expand the direction connecting the corner holes in DAS model of clean Si(111)-77 surface.

The -electron state of the heavy fermion superconductor NpPdAl and the isostructural family

Metoki, Naoto; Aczel, A. A.*; Aoki, Dai*; Chi, S.*; Fernandez-Baca, J. A.*; Griveau, J.-C.*; Hagihara, Masato*; Hong, T.*; Haga, Yoshinori; Ikeuchi, Kazuhiko*; et al.

JPS Conference Proceedings (Internet), 30, p.011123_1 - 011123_6, 2020/03

https://doi.org/10.7566/JPSCP.30.011123

Rare earths (4) and actinides (5) provide variety of interesting states realized with competing interactions between the increasing number of electrons. Since crystal field splitting of many-body electron system is smaller than the bandwidth, (1) high resolution experiments are needed, (2) essentially no clear spectrum with well defined peaks is expected in itinerant Ce and U compounds, and (3) Np and Pu is strictly regulated. Therefore, systematic research on magnetic excitations by neutron scattering experiments of localized compounds and rare earth iso-structural reference is useful. We describe the electron states of heavy electron compounds NpPdAl and actinide and rare earth based iso-structural family.