Effect of oxygen and carbon impurities on the parameters of a silicon cluster with a vacancy
Sulajmanov N.T.1, Machkamov Sh.M.1, Tashmetov M.Yu.1, Nazarmamatov Sh.M.1, Egamov S.R.1, Rafikov A.K.1, Erdonov M.N.1, Holmedov Kh.M.2
1Institute of Nuclear Physics, Uzbek Academy of Sciences, Tashkent, Uzbekistan
2Tashkent University of Information Technologies, Tashkent, Uzbekistan
Email: nadimbeksulaymanov@gmaile.com
Computer-based simulation in the density functional method approximation was used to study the effect of a vacancy on the structure of Si29H36 and Si87H70 clusters modified by the introduction of O and C atoms. It is shown that the Oi-Si-Ci complex is formed in a vacancy-free cluster with simultaneous introduction of C and O atoms, and 3H + Ci +Si and Si-O-V type complexes are formed in clusters with a vacancy. It was determined that carbon and oxygen positions depended to a greater extent on the size of a nanocluster, while oxygen in the Si80Si70 clusters interacted with the vacancy to form an A-center. It was found that deep levels might be caused by variation of the silicon cluster electron states due to the interaction between background impurities and a vacancy in the silicon cluster lattice cell. It was established that simultaneously introduced O and C atoms, depending on the nanocluster size and if interstitial silicon and hydrogen atoms were present, gave rise to formation of weakly interacting defective complexes and hydrogen atom migration into the nanocluster. Keywords: silicon, nanocluster, defect, vacancy, process impurities, computer-based simulation, structure, lattice, ab initio calculation methods, energy levels, band gap.
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