Characterization of strained Si wafer surface by density functional theory analysis

研究成果: Article

4 引用 (Scopus)

抄録

Using first-principles total energy calculations within density functional theory (DFT), we investigated the surface properties, especially focusing upon the surface reactivity, of strained Si layer deposited onto SiGe underlayer, in comparison with normal (non-strained) Si surface. We used a cluster model as the surface of the strained Si and normal Si, and results of our calculation indicate that, when the Si possessed strained condition, the total energy is destabilized and the value of the gap between HOMO and LUMO became smaller than that of normal Si. In addition, we estimated the reactivity of the strained Si and normal Si surfaces with trace metal ion species in solution. As a result of the adsorption energy calculation of Cu2+, Ni2+ and Fe2+ to Si (1 0 0) surface, it was suggested that the adsorption energy of the metal ion species to the strained Si surface is more stable than that of the normal Si.

元の言語English
ページ(範囲)1000-1003
ページ数4
ジャーナルElectrochimica Acta
51
発行部数5
DOI
出版物ステータスPublished - 2005 11 10

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Density functional theory
Metal ions
Adsorption
Surface properties

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Analytical Chemistry
  • Electrochemistry

これを引用

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title = "Characterization of strained Si wafer surface by density functional theory analysis",
abstract = "Using first-principles total energy calculations within density functional theory (DFT), we investigated the surface properties, especially focusing upon the surface reactivity, of strained Si layer deposited onto SiGe underlayer, in comparison with normal (non-strained) Si surface. We used a cluster model as the surface of the strained Si and normal Si, and results of our calculation indicate that, when the Si possessed strained condition, the total energy is destabilized and the value of the gap between HOMO and LUMO became smaller than that of normal Si. In addition, we estimated the reactivity of the strained Si and normal Si surfaces with trace metal ion species in solution. As a result of the adsorption energy calculation of Cu2+, Ni2+ and Fe2+ to Si (1 0 0) surface, it was suggested that the adsorption energy of the metal ion species to the strained Si surface is more stable than that of the normal Si.",
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AU - Sakata, Kaoruho

AU - Homma, Takayuki

AU - Nakai, Hiromi

AU - Osaka, Tetsuya

PY - 2005/11/10

Y1 - 2005/11/10

N2 - Using first-principles total energy calculations within density functional theory (DFT), we investigated the surface properties, especially focusing upon the surface reactivity, of strained Si layer deposited onto SiGe underlayer, in comparison with normal (non-strained) Si surface. We used a cluster model as the surface of the strained Si and normal Si, and results of our calculation indicate that, when the Si possessed strained condition, the total energy is destabilized and the value of the gap between HOMO and LUMO became smaller than that of normal Si. In addition, we estimated the reactivity of the strained Si and normal Si surfaces with trace metal ion species in solution. As a result of the adsorption energy calculation of Cu2+, Ni2+ and Fe2+ to Si (1 0 0) surface, it was suggested that the adsorption energy of the metal ion species to the strained Si surface is more stable than that of the normal Si.

AB - Using first-principles total energy calculations within density functional theory (DFT), we investigated the surface properties, especially focusing upon the surface reactivity, of strained Si layer deposited onto SiGe underlayer, in comparison with normal (non-strained) Si surface. We used a cluster model as the surface of the strained Si and normal Si, and results of our calculation indicate that, when the Si possessed strained condition, the total energy is destabilized and the value of the gap between HOMO and LUMO became smaller than that of normal Si. In addition, we estimated the reactivity of the strained Si and normal Si surfaces with trace metal ion species in solution. As a result of the adsorption energy calculation of Cu2+, Ni2+ and Fe2+ to Si (1 0 0) surface, it was suggested that the adsorption energy of the metal ion species to the strained Si surface is more stable than that of the normal Si.

KW - DFT calculation

KW - Strained Si

KW - Surface reactivity

KW - Trace metal deposition

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