The Pacific National University, Khabarovsk, Russia

А. V. Prokhorenko, Junior Researcher of the Laboratory of Modeling of Quantum Processes, e-mail: aimpva@pnu.edu.ru

А. А. Gnidenko, Researcher of the Laboratory of Modeling of Quantum Processes, Candidate of Physical and Mathematical Sciences, e-mail: agnidenko@mail.ru

Computing Center of the Far Eastern Branch of the Russian Academy of Sciences, Khabarovsk, Russia
А. N. Chibisov, Leading Researcher of the Laboratory of Multiscale Computer Modeling of New Materials, Doctor of Physical and Mathematical Sciences, e-mail: andreichibisov@yandex.ru

M. A. Chibisova, Senior Researcher at the Laboratory of Multiscale Computer Modeling of New Materials, Candidate of Physical and Mathematical Sciences, e-mail: omariya2003@yandex.ru

Indian Institute of Information Technology and Management, Gwalior, India
А. Srivastava, Member of the Advanced Materials Group CNT Lab, PhD, Professor

The physical properties of three silicon modifications are considered, one of them is a two-layer structure with a primitive orthorhombic crystal lattice obtained using predictive modeling. Initially, 100 generated configurations were considered, and the choice of a specific structure is determined by the highest energy efficiency compared to others. Subsequently, using quantum mechanical calculations based on density functional theory and the pseudopotential method, the equilibrium properties of a volumetric face-centered cell of cubic silicon (Fd-3m), silicene (P-3m1) and a new two-dimensional silicon phase (Pmma) were determined. The enthalpy values for each silicon configuration were obtained. The energies of formation and cohesion of structures were calculated. When comparing the allotrope of silicon and silicene, it was noted that the new modification is energetically advantageous, and also has a high probability of sustainable existence and requires less energy to form its structure. The cohesion energy indicates a stronger interatomic bond in the allotrope lattice. It should be noted that silicon remains the most stable in the form of a classical volumetric face-centered lattice. On its own, the silicene monolayer reacts actively with surrounding materials, so it is not easy to experiment with it. Its two-dimensional structure has a feature of bending, which leads to a change in electronic properties. It is quite difficult to obtain it in its free form, and as a rule, it is used with the substrate on which it was grown. In this regard, it became necessary to search for another allotropic silicon compound. The results presented have promising implications for the design and synthesis of new quantum materials in production technology.
The study of the atomic and electronic structure was carried out in accordance with the State Assignment of the Ministry of Science and Higher Education of the Russian Federation (FEME-2024-0005 project). The calculations were performed using algorithms developed within the framework of the State Assignment of the Computing Center of the Far Eastern Branch of the Russian Academy of Sciences (CC Far Eastern Branch of the Russian Academy of Sciences). 

The research was carried out using the resources of the center of collective use Data Center of the Far Eastern Branch of the Russian Academy of Sciences.

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