Density Functional Theory Analysis on Behavior of Metal Impurities in Ge (100) / Si (100)

Takahiro Maeta; Koji Sueoka

doi:10.4028/www.scientific.net/MSF.725.243

Paper Titles

Rapid Imaging of Carrier Density of Si Using Reflectance Measurement in the Terahertz Region
p.227

Reliability Improvement in Silicon Dioxide
p.231

Gate-Length Dependent Radiation Damage in 2-MeV Electron-Irradiated Si_1-xGe_x S/D p-MOSFETs
p.235

Impact of RTA on the Morphology of Oxygen Precipitates and on the Getter Efficiency for Cu and Ni in Si Wafers
p.239

Density Functional Theory Analysis on Behavior of Metal Impurities in Ge (100) / Si (100)
p.243

Effect of Si₃N₄ Coating on Strain and Fracture of Si Ingots
p.247

Evaluation of Optical Properties for Nanocrystal Si Dot Layers Fabricated by CVD as a Function of Size Reduction
p.251

MicroRaman Spectroscopy of Si Nanowires: Influence of Size
p.255

Electron-Beam-Induced Current Study of Electronic Property Change at SrTiO₃ Bicrystal Interface Induced by Forming Process
p.261

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Density Functional Theory Analysis on Behavior of Metal Impurities in Ge (100) / Si (100)

Abstract:

Ge (100) thin film on Si (100) substrate is one of the new material technologies in the post scaling. In this study, we analyzed the stability of metal impurities of 4th row element around the interface of Ge (100) / Si (100) structure by using first-principles calculation. Considering the actual structure of the Ge thin film on Si (100) substrate, six calculation models were prepared. The calculated results showed that (1) Sc and Zn atoms are most stable at Ge surface, (2) Ti - Cr atoms are most stable in tensile plane-strained Si layer, (3) Mn - Cu atoms are most stable in compressive plane-strained Ge layer. These results indicate that the metal impurities concentrate on the strained region around the interface and/or Ge surface.