Characteristics of nanocluster subsystem components of heterojunctions

Volodymyr Kovalchuk; Dmytro Korban; Maxim Yakovenko

doi:10.15222/TKEA2026.1.09

Volodymyr Kovalchuk Odesa Technological University IT STEP, Ukraine https://orcid.org/0000-0001-7460-8092
Dmytro Korban National University «Odesa Maritime Academy», Ukraine https://orcid.org/0000-0002-6798-2526
Maxim Yakovenko South Ukrainian National Pedagogical University named after K. D. Ushynsky, Odesa, Ukraine

DOI: https://doi.org/10.15222/TKEA2026.1.09

Keywords: silicon nanoclusters, heterojunctions, matrix environment, quantum-chemical modeling, passivation, cationization, chemical bond switching

Abstract

A calculation and analysis of the characteristics of nanocluster (NC) subsystem components as structural elements for silicon electronics materials have been performed. Effective computational models were selected to evaluate the structural, energetic, and kinetic characteristics of NCs of various sizes. To analyze geometric topology stability and electron density distribution, a physical model based on quantum-chemical methods and interatomic interaction potentials is proposed. Atomic structure optimization and electronic property analysis of silicon nanostructures revealed that chemical bond lengths increase during cationization and decrease during anionization. The influence of the matrix environment on nanocluster properties was analyzed. A phenomenon defined as the “switching” of interatomic chemical bonds within the nanocluster was identified. This effect yields practical optical capabilities that can be utilized to design color-sensitive semiconductor devices.

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