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Quantum-chemical study of structure and vibrational spectra of Si/SiO2 superlattices
Russian version
DOI: 10.21883/PSS.2022.11.54190.430
Smirnov M. B.1, Pankin D. V.1, Roginskii E. M.2, Savin A. V.2
1St. Petersburg State University, St. Petersburg, Russia
2Ioffe Institute, St. Petersburg, Russia
Email: m.smirnov@spbu.ru
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Structure, phonon states and vibrational spectra of binary Si/SiO2 superlattices (SL) formed by junction of crystalline silicon and β-cristobalite are investigated with the use of ab-initio quantum-mechanical computational methods. Several stable SL structures with ultra-narrow interfaces consisted of only one monolayer of Si2+ atoms are found. For these SLs, we have simulated the infrared and Raman spectra in which some characteristic spectral features are detected. Keywords: oxide-semiconductor heterostructures, superlattices, computer simulation, density functional method, vibrational spectra.
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