Paper Title:

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

Periodical Applied Mechanics and Materials (Volume 251)
Main Theme New Trends in Mechanical Engineering and Materials
Chapter Chapter 4: Applied Materials: Study, Structure, and Technologies
Edited by Xiancan Deng and Xufeng Dong
Pages 431-435
DOI 10.4028/
Citation Hiroyuki Hatanaka et al., 2012, Applied Mechanics and Materials, 251, 431
Online since December 2012
Authors Hiroyuki Hatanaka, Yoshinori Hayafuji
Keywords Ab Initio Calculation, Formation Energy, Interstitial Impurity, Semiconductor, Shallow Junction, Silicon, Substitutional Impurity, ULSI, VASP Code
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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.