bsuirДоклады БГУИРDoklady BGUIR1729-76482708-0382БГУИР10.35596/1729-7648-2021-19-8-92-98bsuir-3252Research ArticleЭЛЕКТРОНИКА, РАДИОФИЗИКА, РАДИОТЕХНИКА, ИНФОРМАТИКАELECTRONICS, RADIOPHYSICS, RADIOENGINEERING, INFORMATICSFirst-principles study of stability and electronic properties of single-element 2D materialsFirst-principles study of stability and electronic properties of single-element 2D materialsHvazdouskiD. CHvazdouskiD. C.

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

 

gvozdovsky@bsuir.byBelarusian State University of Informatics and RadioelectronicsБеларусьBelarusian State University of Informatics and RadioelectronicsBelarus2021040120221989298Copyright © Hvazdouski D.C., 20222022Hvazdouski D.C.Hvazdouski D.C.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://doklady.bsuir.by/jour/article/view/3252

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.

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.

2D materialab initioelastic constantsphonon dispersionband structureThis 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.ReferencesFerrari A. C., Bonaccorso F., Fal’ko V., Novoselov K. S., Roche S., Bøggild P., Pugno N. Science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems. Nanoscale. 2015; 7(11): 4598-4810.Ferrari A. C., Bonaccorso F., Fal’ko V., Novoselov K. S., Roche S., Bøggild P., Pugno N. Science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems. Nanoscale. 2015; 7(11): 4598-4810.Huang C., Wu S., Sanchez A. M., Peters J. J. P., Beanland R., Ross J. S., Xu X. Lateral heterojunctions within monolayer MoSe2-WSe2 semiconductors. Nature materials. 2014; 13(12): 1096-1101.Huang C., Wu S., Sanchez A. M., Peters J. J. P., Beanland R., Ross J. S., Xu X. Lateral heterojunctions within monolayer MoSe2-WSe2 semiconductors. Nature materials. 2014; 13(12): 1096-1101.Geim A. K., Grigorieva I. V. Van der Waals heterostructures. Nature. 2013; 499(7459): 419-425.Geim A. K., Grigorieva I. V. Van der Waals heterostructures. Nature. 2013; 499(7459): 419-425.Kresse G., Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational materials science. 1996; 6(1): 15-50.Kresse G., Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational materials science. 1996; 6(1): 15-50.Perdew J., Burke P., Ernzerhof M. Generalized Gradient Approximation Made Simple. Physical review letters. 1996; 77(18): 3865-3868.Perdew J., Burke P., Ernzerhof M. Generalized Gradient Approximation Made Simple. Physical review letters. 1996; 77(18): 3865-3868.Grimme S., Ehrlich S., Goerigk L. Effect of the damping function in dispersion corrected density functional theory. Journal of computational chemistry. 2011; 32(7): 1456-1465.Grimme S., Ehrlich S., Goerigk L. Effect of the damping function in dispersion corrected density functional theory. Journal of computational chemistry. 2011; 32(7): 1456-1465.Wang V., Xu N., Liu J.-C., Tang G., Geng W.-T.VASPKIT: a user-friendly interface facilitating high- throughput computing and analysis using VASP code. Computer Physics Communications. 2021; 267: 108033.Wang V., Xu N., Liu J.-C., Tang G., Geng W.-T.VASPKIT: a user-friendly interface facilitating high- throughput computing and analysis using VASP code. Computer Physics Communications. 2021; 267: 108033.Togo A., Tanaka I. First principles phonon calculations in materials science. Scripta Materialia. 2015; 108:1-5.Togo A., Tanaka I. First principles phonon calculations in materials science. Scripta Materialia. 2015; 108:1-5.Haastrup S., Strange M., Pandey M., Deilmann T., Schmidt P. S., Hinsche N. F., ... Thygesen K. S. The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals. 2D Materials. 2018; 5(4): 042002.Haastrup S., Strange M., Pandey M., Deilmann T., Schmidt P. S., Hinsche N. F., ... Thygesen K. S. The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals. 2D Materials. 2018; 5(4): 042002.Parlinski K., Li Z. Q., Kawazoe Y. First-principles determination of the soft mode in cubic ZrO2. Physical Review Letters. 1997; 78(21): 4063.Parlinski K., Li Z. Q., Kawazoe Y. First-principles determination of the soft mode in cubic ZrO2. Physical Review Letters. 1997; 78(21): 4063.Born M., Huang K. Dynamic Theory of Crystal Lattice. Clarendon; 1954.Born M., Huang K. Dynamic Theory of Crystal Lattice. Clarendon; 1954.John R., Merlin B. Theoretical investigation of structural, electronic, and mechanical properties of two dimensional C, Si, Ge, Sn. Crystal Structure Theory and Applications. 2016; 5(3): 43-55.John R., Merlin B. Theoretical investigation of structural, electronic, and mechanical properties of two dimensional C, Si, Ge, Sn. Crystal Structure Theory and Applications. 2016; 5(3): 43-55.

The authors declare that there are no conflicts of interest present.