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Abstract <p>A model and results of quantum-chemical calculations of a hypothetical structure of Si<sub>2</sub>MnS, similar to the cubic structure of F43m-β-MnS are proposed. The results of a comparative analysis of the gap width <i>E</i><sub>g</sub> of the Si<sub>2</sub>MnS structure obtained in quantum-chemical numerical calculations of the electron position and the experimental results of measuring the photoconductivity spectrum of a Si sample doped with Mn and S impurity atoms are presented. The quantum-chemical calculations of the Si<sub>2</sub>MnS structure were performed without a preliminary geometry optimization due to the fact that optimization and subsequent calculations by the density functional theory yields a fusion of the valence and conduction bands (VBM and CBM). Thorough theoretical studies, detailed quantum-chemical calculations, and experiments in the field of creating of a new class of hybrid compounds with a cubic lattice of the diamond type with the participation of elements of groups IV/III–V and IV/II–VI will allow predicting new structures in the future.</p>

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Hybrid Secondary Structure of Manganese and Sulfur in Silicon

  • 期刊论文

  • 发表日期：

    2025年10月22日

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  • Sh. B. Utamuradova,
  • A. Sh. Mavlyanov,
  • Sh. A. Sobirova,
  • O. E. Sattarov

摘要

Abstract

A model and results of quantum-chemical calculations of a hypothetical structure of Si2MnS, similar to the cubic structure of F43m-β-MnS are proposed. The results of a comparative analysis of the gap width Eg of the Si2MnS structure obtained in quantum-chemical numerical calculations of the electron position and the experimental results of measuring the photoconductivity spectrum of a Si sample doped with Mn and S impurity atoms are presented. The quantum-chemical calculations of the Si2MnS structure were performed without a preliminary geometry optimization due to the fact that optimization and subsequent calculations by the density functional theory yields a fusion of the valence and conduction bands (VBM and CBM). Thorough theoretical studies, detailed quantum-chemical calculations, and experiments in the field of creating of a new class of hybrid compounds with a cubic lattice of the diamond type with the participation of elements of groups IV/III–V and IV/II–VI will allow predicting new structures in the future.