First-principles study of stability and electronic properties of single-element 2D materials
https://doi.org/10.35596/1729-7648-2021-19-8-92-98
Abstract
We have estimated stability of single-element 2D materials (C2, N2, Si2, P2, Ge2, As2, Sn2, Sb2, Pb2, and Bi2) by ab initio calculations. The calculations of structural and mechanical properties of 2D materials were performed using the VASP software package. The results of calculations of stiffness tensors, Young's modulus, and Poisson's ratios show that all studied single-element 2D materials are mechanically stable. Dynamic stability was investigated by calculating the phonon dispersion of the materials using the finite displacement method. Only Pb2 has imaginary modes in the phonon dispersion curves and therefore it has dynamic unstable structure at low temperatures. The analysis of the band structures indicates the presence of insulators (N2), semiconductors (P2, As2, Bi2, Sb2), semimetals, and metals among the studied group of single-element 2D materials.
Supporting agencies: This work was supported by the grant 3.02.3 of Belarusian National Scientific Research Program “Convergence-2025” and the grant of The Belarusian Republican Foundation for Fundamental Research for young scientists “Science M - 2021” (contract № F21M-122). Computing cluster of BSUIR was used for computer modeling.
About the Author
D. C. Hvazdouski
Belarusian State University of Informatics and Radioelectronics
Belarus
Belarus
Hvazdouski Dzmitry Chaslavavich – Researcher at R&D Lab. 4.4 “Computer-Aided Design of Micro- and Nanoelectronic Systems”
220013, Republic of Belarus, Minsk, P. Brovka St., 6, Belarusian State University of Informatics and Radioelectronics
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Review
For citations:
Hvazdouski D.C. First-principles study of stability and electronic properties of single-element 2D materials. Doklady BGUIR. 2021;19(8):92-98. https://doi.org/10.35596/1729-7648-2021-19-8-92-98
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