Elastic Energy Relaxation During the Chemical Reaction with Single-Crystalline Silicon in the Process of Coordinated Substitution of Atoms

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This study focuses on providing a detailed microscopic description of the chemical transformation of a silicon crystal into a silicon carbide crystal through reaction with carbon monoxide gas on the (111) surface. To achieve this, we utilized the density functional theory in the spin-polarized PBE approximation. By employing the NEB method, we successfully established all intermediate (adsorption) states as well as a single transition state. Our results rэВeal that the transition state takes the form of a Si-O-C triangle, with bond lengths measuring 1.94 Å, 1.24 Å, and 2.29 Å. Additionally, we calculated the energy profile of this chemical transformation. Interestingly, we discovered that the formation of broken bonds generates both electric and magnetic fields during the transformation process. Furthermore, our findings indicate that the relaxation of elastic energy plays a significant role in facilitating the epitaxial growth of the crystal by weakening the bonds of necessary atoms. Consequently, we conclude that the (111) surface is highly suitable for silicon carbide growth via this method, particularly for semiconductor applications.

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作者简介

S. Kukushkin

Institute for Problems of Mechanical Engineering of Russian Academy of Sciences

编辑信件的主要联系方式.
Email: sergey.a.kukushkin@gmail.com
俄罗斯联邦, Saint Petersburg

A. Osipov

Institute for Problems of Mechanical Engineering of Russian Academy of Sciences

Email: sergey.a.kukushkin@gmail.com
俄罗斯联邦, Saint Petersburg

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2. Fig. 1. Investigated supercell with periodic boundary conditions describing the Si(111) surface.

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3. Fig. 2. Initial reactants R and final reaction products P after geometry optimization.

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4. Fig. 3. “Pre-carbide” structure of the Si surface after substitution of half of the possible top layer atoms with C atoms.

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5. Fig. 4. Positive charge zones in the “pre-carbide” structure of silicon with density >0.6 e/Å3.

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6. Fig. 5. Difference in the density of electrons with spin up and spin down in the “pre-carbide” structure of silicon. The boundary of the light blue region corresponds to the difference of 0.03 e/Å3 (a), the boundary of the dark blue region corresponds to the difference of -0.01 e/Å3 (b).

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7. Fig. 6. Energy profile of the substitution reaction (1) on the surface (111). R - reactants, P - reaction products, TS - transition state, A1 and A2 - adsorption states of CO and SiO molecules on the surface, respectively.

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8. Fig. 7. A1 and A2 adsorption states of CO and SiO molecules on the (111) surface.

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9. Fig. 8. Transition state of reaction (1) on surface (111).

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