Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties - Université de Lorraine Access content directly
Journal Articles Physical Chemistry Chemical Physics Year : 2019

Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties

Abstract

The vibrational Infrared (IR) and Raman spectra of seven substitutional defects in bulk silicon are computed, by using the quantum mechanical CRYSTAL code, the supercell scheme, an all electron Gaussian type basis set and the B3LYP functional.
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Dates and versions

hal-03424456 , version 1 (08-02-2024)

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Alexander Platonenko, Francesco Silvio Gentile, Fabien Pascale, Anna Maria Ferrari, Maddalena D’amore, et al.. Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties. Physical Chemistry Chemical Physics, 2019, 21 (37), pp.20939-20950. ⟨10.1039/c9cp03185e⟩. ⟨hal-03424456⟩
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