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Title: Estimation of the temperature dependent interaction between uncharged point defects in Si

A method is described to estimate the temperature dependent interaction between two uncharged point defects in Si based on DFT calculations. As an illustration, the formation of the uncharged di-vacancy V{sub 2} is discussed, based on the temperature dependent attractive field between both vacancies. For that purpose, all irreducible configurations of two uncharged vacancies are determined, each with their weight given by the number of equivalent configurations. Using a standard 216-atoms supercell, nineteen irreducible configurations of two vacancies are obtained. The binding energies of all these configurations are calculated. Each vacancy is surrounded by several attractive sites for another vacancy. The obtained temperature dependent of total volume of these attractive sites has a radius that is closely related with the capture radius for the formation of a di-vacancy that is used in continuum theory. The presented methodology can in principle also be applied to estimate the capture radius for pair formation of any type of point defects.
Authors:
 [1] ;  [2] ;  [3] ;  [1]
  1. Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja-shi, Okayama-ken 719-1197 (Japan)
  2. (Japan)
  3. Department of Solid State Sciences, Ghent University, Krijgslaan 281-S1, Ghent B-9000 (Belgium)
Publication Date:
OSTI Identifier:
22454427
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 5; Journal Issue: 1; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; BINDING ENERGY; INTERACTIONS; TEMPERATURE DEPENDENCE; VACANCIES