First principle calculations of iron and iron-boron transition levels in Si1−x Ge x alloy

Mohammed Alshaikh Hamid Khalafalla () and Abdelmadjid Mesli
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Mohammed Alshaikh Hamid Khalafalla: Taibah University, College of Science, Department of Physics
Abdelmadjid Mesli: Aix-Marseille Université, CNRS, IM2NP UMR7334

The European Physical Journal B: Condensed Matter and Complex Systems, 2017, vol. 90, issue 6, 1-8

Abstract: Abstract This paper investigates, using first principle calculations, the charge transition levels Fe0/+ and FeB0/+, and the FeB binding energy in Si1−x Ge x alloy with composition x = 3 − 25%. The alloys were generated using an efficient code for the stochastic generation of special quasirandom structures. We found that the separation between Fe0/+ and FeB0/+ donor levels was ~0.24 eV (experimental value =0.28 eV) and was independent on x, in an agreement with the experiment. The pattern of the variation of the levels and band gap energies with x agreed very well with the experiment especially for x

Keywords: Computational; Methods (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1140/epjb/e2017-70724-5

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