研究者詳細 - 山内　淳

論文 - 山内　淳

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Core-level shifts in x-ray photoelectron spectroscopy of arsenic defects in silicon crystal: A first-principles study

Yamauchi J., Yoshimoto Y., Suwa Y.

AIP Advances （AIP Advances） 10 （ 11 ） 115301-1 - 115301-8 2020年11月

研究論文（学術雑誌）, 共著, 査読有り

© 2020 Author(s). We systematically investigated the arsenic (As) 3d core-level x-ray photoelectron spectroscopy (XPS) binding energy and formation energy for As defects in silicon by first-principles calculation with a high accuracy of 0.1 eV by careful evaluation of the supercell size. For As, we adopt a pseudopotential with 3d states as the valence and the spherical hole approximation to ensure the convergence of self-consistent calculation for the XPS binding energy with large size systems. Some of the examined model defects have threefold coordinated As atoms. The XPS binding energies of these As atoms are distributed in the narrow region from -0.66 eV to -0.73 eV in neutral charge states. Such defects in negative charge states have a lower XPS binding energy by about 0.1 eV. From the XPS binding energy and electrical activity, negatively charged defects of a vacancy and two adjacent substitutional As atoms (As2V) are the most probable candidates for the experimentally observed peak at -0.8 eV called BEM from the reference substitutional As peak. Under the experimental condition, we find that As2V-,2- do not deeply trap electrons and are electrically inactive. We also demonstrate the surface effect that surface states near the bandgap decrease the XPS binding energy, which may generate defects with low binding energies similarly to the experimental peak at -1.2 eV called BEL.

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First-principles calculation of X-ray photoelectron spectroscopy binding energy shift for nitrogen and phosphorus defects in 3C-silicon carbide

Matsushima N., Yamauchi J.

Japanese Journal of Applied Physics （Japanese Journal of Applied Physics） 58 （ 6 ） 061005-1 - 061005-10 2019年05月

研究論文（学術雑誌）, 共著, 査読有り, ISSN 00214922

We systematically investigated the formation energies and the core-level X-ray photoelectron spectroscopy binding energy (XPSBE) shifts of nitrogen (N) 1s and phosphorus (P) 2p for defects including N and P in 3C-SiC by a first-principles calculation using the generalized gradient approximation, whose reliability for n-type defects was confirmed by some tests using the HSE06 hybrid functional. XPSBEs were separated into the local potential average around the impurity and the relaxation energy of the wave function to analyze the relationship between the XPSBE shift and the defect structures. It is difficult to understand the relaxation energy intuitively. The electrons localized around the impurity atom, which have energy levels in energy gaps, make a large contribution to the relaxation energies. Considering the formation energies, we predicted some XPS peaks expected to be found.

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First-principles X-ray photoelectron spectroscopy binding energy shift calculation for boron and aluminum defects in 3C-silicon carbide

Matsushima N., Yamauchi J.

Japanese Journal of Applied Physics （Japanese Journal of Applied Physics） 58 （ 3 ） 031001-1 - 031001-10 2019年03月

研究論文（学術雑誌）, 共著, 査読有り, ISSN 00214922

© 2019 The Japan Society of Applied Physics. We systematically investigated the core-level X-ray photoelectron spectroscopy (XPS) binding energy shifts of B 1s and Al 2p and formation energies for defects including boron and aluminum in 3C-silicon carbide (SiC) by first-principles calculation. We analyzed the relation between the XPS binding energy shift and defect states and found that the defects with localized electrons in the band gap or energy gap in the valence band have larger XPS relaxation energies (XPSREs) than those without localized electrons. In contrast, spread electrons and electrons localized away from the core hole hardly affect the XPSREs. Further, we analyzed the dependence on crystal matrices, that is, elemental and compound semiconductors, on XPS spectra by comparing the XPS spectra of Si and 3C-SiC. Although the variation of the local potential in 3C-SiC is larger than that in Si, the variations of their relaxation energies are comparable.

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X-ray photoelectron spectroscopy analysis of boron defects in silicon crystal: A first-principles study

YAMAUCHI JUN, Yoshimoto Yoshihide, and Suwa Yuji

Journal of Applied Physics （AIP Publishing） 119 （ 17 ） 175704-1 - 175704-9 2016年05月

研究論文（学術雑誌）, 共著, 査読有り

We carried out a comprehensive study on the B 1s core-level X-ray photoelectron spectroscopy (XPS) binding energies and formation energies for boron defects in crystalline silicon by first-principles calculation with careful evaluation of the local potential boundary condition for the model system using the supercell corresponding to 1000 Si atoms. It is reconfirmed that the cubo-octahedral B12 cluster in silicon crystal is unstable and exists at the saddle point decaying to the icosahedral and S4 B12 clusters. The electrically active clusters without any postannealing of ion-implanted Si are identified as icosahedral B12 clusters. The experimentally proposed threefold coordinated B is also identified as a h001iB-Si defect. For an as-doped sample prepared by plasma doping, the calculated XPS spectra for complexes consisting of vacancies and substitutional B
atoms are consistent with the experimental spectra. It is proposed that, assuming that the XPS peak at 187.1 eV is due to substitutional B (Bs), the experimental XPS peaks at 187.9 and 186.7 eV correspond to interstitial B at the H-site and h001iB-Si defects, respectively. In the annealed
samples, the complex of Bs and interstitial Si near the T-site is proposed as a candidate for the experimental XPS peak at 188.3 eV.

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First Principles XPS Calculation for the B defects in SiC

Naoki Matsushima and Jun Yamauchi

JPS Conference Proceedings(APPC12) （The Physical Society of Japan） 1 012027-1/4 2014年03月

研究論文（研究会，シンポジウム資料等）, 共著, 査読有り

First-principles core-level X-ray photoelectron spectroscopy calculation on arsenic defects in silicon crystal

Hiroki Kishi, Miki Miyazawa, Naoki Matsushima, and Jun Yamauchi

AIP Conference Proceedings(ICDS2014) （ICDS committee） 1583 226-229 2014年02月

研究論文（研究会，シンポジウム資料等）, 共著, 査読有り

First-principles X-ray Photoelectron Spectroscopy Calculation on Defects in Semiconductors

山内淳

東京大学物性研究所スーパーコンピュータアクティビティレポート巻頭論文（東京大学物性研究所） 1-8 2013年06月

研究論文（大学，研究機関等紀要）, 共著

シリコン結晶中のホウ素欠陥によるXPSスペクトルの第一原理計算

山内淳

固体物理（株式会社アグネ技術センター） 48 （ 5 ） 215-225 2013年05月

研究論文（学術雑誌）, 単著, 査読有り

A first-principles core-level XPS study on the boron impurities in germanium crystal

YAMAUCHI JUN, Yoshimoto Yoshihide, and Yuji Suwa

AIP Conference Proceedings (ICPS2012) （ICPS commitee） 1566 41 2013年

研究論文（研究会，シンポジウム資料等）, 共著, 査読有り

第一原理計算の基礎：密度汎関数法を中心として

山内淳

第１６回分子シミュレーション夏の学校（分子シミュレーション研究会） 2012年09月

研究論文（研究会，シンポジウム資料等）, 単著

X-ray photoelectron spectroscopy for the boron impurities in silicon: a first-principles study

山内淳

AIP Conference Proceedings （American Institute of Physics） 1399 89 2011年12月

研究論文（研究会，シンポジウム資料等）, 共著, 査読有り

Identification of boron clusters in silicon crystal by B1s core-level X-ray photoelectron spectroscopy: A first-principles study

Jun Yamauchi, Yoshihide Yoshimoto, and Yuji Suwa

Applied Physics Letters （The American Institute of Physics） 99 191901 2011年11月

研究論文（学術雑誌）, 共著, 査読有り

第３０回半導体物理学国際会議(30-ICPS)報告・印象記

荒川泰彦、桝本泰章、山内淳、上村洸

固体物理（株式会社アグネ技術センター） 45 （ 12 ） 801-818 2010年12月

研究論文（学術雑誌）, 共著, 査読有り

Qualitative Prediction of the Confinement Effect in the Effective Mass Using a Density Functional kp Perturbation Calculation

山内淳

AIP Conference Proceedings （American Institute of Physics） 1199 481-482 2010年01月

研究論文（研究会，シンポジウム資料等）, 単著, 査読有り

A procedure is proposed to predict electronic structures in thin films from bulk properties using density functional
k · p perturbation method. This procedure is based on the phenomenological expression of zero-point energy using effective
mass approximation. It is found that the results by this procedure and those calculated using slab models agrees very well. A
prediction is also demonstrated for the electronic structures of < 110 > uniaxially strained silicon thin films in the < 001 >
confinement.

Qualitative Prediction of Conduction Band Valley Profile in Silicon Thin Films from Bulk Properties by Density Functional k.p Perturbation Theory

山内淳

Journal of Computational and Theoretical Nanoscience （United States of America, American Scientific Publishers） 6 （ 12 ） 2559-2566 2009年12月

研究論文（学術雑誌）, 単著, 査読有り

ICPS29レポート

山内淳

ニュースレターQSQD （特定領域「次世代量子シミュレータ・量子デザイン手法の開発」）（ 13 ） 2008年09月

研究論文（研究会，シンポジウム資料等）, 単著

シリコンナノ構造の第一原理計算：有効質量異常の発現

山内淳

固体物理（株式会社アグネ技術センター） 43 （ 5 ） 289-296 2008年06月

研究論文（学術雑誌）, 単著

Effective Mass Anomalies in Strained Si Thin Films and Crystals

山内淳

IEEE Electron Device Letters （IEEE Electron Decices Society） 29 （ 2 ） 186-188 2008年02月

研究論文（学術雑誌）, 単著, ISSN 0741-3106

ナノ構造での第一原理計算

山内淳

応用物理学会　薄膜・表面分科会「ニュースレター」（応用物理学会　薄膜・表面分科会） 131 29-36 2007年12月

研究論文（学術雑誌）, 単著

本稿では最初に第一原理計算をナノ構造に適用する場合に生じる基本的な問題点（原子数と計算量のスケーリング）並びに現状における解決方法の方向性に関して簡単に紹介する．その後，ナノ構造第一原理計算の一例として，Ｓｉナノスケール薄膜構造に二軸歪を印加した系において，電子伝導の重要なパラメタである有効質量の縦方向成分が発散するという理論的予測について解説する．

Electronic transport properties of strained Si thin films: Effective mass anomalies

山内淳

Proceedings of the 28th International Conference on the Physics of Semiconductors （American Institute of Physics） 1405-1406 2007年06月

研究論文（研究会，シンポジウム資料等）, 単著, 査読有り

USLIの微細化にともない、高性能なMOSFETチャネルとして、歪みを印加した半導体薄膜の研究が盛んに行われている。本論文では、nmスケールのSi薄膜においては、薄膜膜面方位、歪み、膜厚に依存して、素子特性に大きな影響を与える物理量である電子の有効質量が特異的に変化するパラメタ領域が存在することを第一原理計算によって初めて示した。特に＜１１１＞方向に閉じ込めた場合について詳細に報告している。

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