First principles study of oxygen defects in silicon
Year: 2001
Type: article
Abstract: Large scale electronic structure calculations are used to study atomic and electronic structures of oxygen complexes O n (1⩽ n ⩽14) and their migration and isomerization in crystalline silicon. Total energies, atomic geometries, charge states, and ionization levels are investigated for the various types of defects. The thermodynamic and the kinetic behaviours of defects are discussed on the basis of the first principles results. The chain-like structures are energetically more favorable than branched ones. The migration energies of the chain-like structures are 0.3 ∼ 2.3 eV and those of branched ones are 2.3 ∼ 2.5 eV. The activation barriers for the isomerizations between different structures are about 2.3 ∼ 2.5 eV.
Source: Computer Physics Communications
Authors: Young Joo Lee, R.M. Nieminen
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,160
OpenAlex ID: W1967070704