Hybrid Secondary Structure of Manganese and Sulfur in Silicon

Abstract

UDC 621.315.592

DOI  https://doi.org/10.52577/eom.2025.61.2.4

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 E_g 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.

Keywords: model, quantum-chemical calculation, non-isovalent compound, monocrystalline silicon, manganese, sulfur, photoconductivity.