Gettering Mechanism of Cu in Silicon Calculated from First Principles

Kazuhito Matsukawa; Nobusuke Hattori; Shigeto Maegawa; Koun Shirai; Hiroshi Katayama-Yoshida

doi:10.4028/www.scientific.net/SSP.108-109.115

Paper Titles

µ-Raman Investigations on Hydrogen Gettering in Hydrogen Implanted and Hydrogen Plasma Treated Czochralski Silicon
p.91

Morphological Transformation of Oxide Particles and Thresholds for Effective Gettering in Silicon
p.97

Effect of Oxygen Precipitates on the Surface-Precipitation of Nickel on Cz-Silicon Wafers
p.103

Electrical Properties of Clustered and Precipitated Iron in Silicon
p.109

Gettering Mechanism of Cu in Silicon Calculated from First Principles
p.115

Energetics and Kinetics of Defects and Impurities in Silicon from Atomistic Calculations
p.125

Microscopic Mechanisms of Cobalt Disilicide Nucleation in Silicon
p.133

The Influence of Nitrogen on Dislocation Locking in Float-Zone Silicon
p.139

Amorphisation and Recrystallisation of Nanometre Sized Zones in Silicon
p.145

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Gettering Mechanism of Cu in Silicon Calculated from First Principles

Abstract:

The binding energy between 3d transition metals (TM) such as iron (Fe), nickel (Ni) and copper (Cu), and boron (B) in Si are studied using first-principles molecular dynamics method. The binding energies of between each TM for Fe, Ni, Cu and B are 0.64,0.57,and 0.44eV respectively, and the binding energy of Fe and B is the largest, on the other hand, binding energy of Ni and B is the smallest. This result is well in agreement with the experiment fact that Fe and Cu exist as a positive charge in P+ silicon, so it is easy to combine with the B, which has a negative charge, on the other hand, Ni exists in the state of neutrality electrically in P+ silicon, so it can not combine with B atom.