Formation Energy Calculations of Impurity Elements at Substitutional or Interstitial Sites in Silicon

Abstract

One of promising candidates as dopants for forming ultra-shallow and high conductive source/drain in future silicon devices has been proposed to be dimer or trimer co-dopants containing pairs or trios of different impurity elements. Making choice of a combination of the impurity elements with a small ionization energy is essential for the appropriate dimers and trimers. In this work we calculated total energies of silicon with substitutional or ineterstitial impurity elements and derived formation energies for the substitutional and interstitial impurity elements for the atomic number 1 to 83 with the exception of inert gas and lanthanum series elements. We present here the periodic table with the formation energies of the substitutional and interstitial impurity elements for determining the most stable site of the impurity elements in Si lattice. We can use this table as a database for calculating ionization energies of the impurity element.

First-Principles Calculations of Silicon Interstitial Defects at the Amorphous-SiO2/Si Interface

“…Theoretical investigations of interstitial in silicon provide valuable insights into the configurations, extended defects, charge states, and diffusion mechanism of this elementary defect. − Bar-Yam et al proposed that the self-interstitial in silicon shows a negative-U character with inverted order of the (0/+) and (+/++) charge state transition levels in the band gap. The stable structure of the self-interstitial in silicon depends on the charge state.…”