Hybrid Secondary Structure of Manganese and Sulfur in Silicon

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.

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