Badikova P.V., Zav’yalov D.V., Konchenkov V.I., Sivashova E.S. Calculation of the Effective Mass Tensor in ε- and ξ-Phosphorene by the Density Functional Theory Method
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https://doi.org/10.15688/mpcm.jvolsu.2023.2.5
Polina V. Badikova
Postgraduate Student, Department of Physics,
Volgograd State Technical University
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https://orcid.org/0000-0003-0542-1149
Prosp. Lenina, 28, 400005 Volgograd, Russian Federation
Dmitry V. Zav’yalov
Doctor of Sciences (Physics and Mathematics), Head of the Department of Physics,
Volgograd State Technical University
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https://orcid.org/0000-0002-9497-9613
Prosp. Lenina, 28, 400005 Volgograd, Russian Federation
Vladimir I. Konchenkov
Candidate of Sciences (Physics and Mathematics), Associate Professor, Department of Physics,
Volgograd State Technical University
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https://orcid.org/0000-0002-2525-0191
Prosp. Lenina, 28, 400005 Volgograd, Russian Federation
Ekaterina S. Sivashova
Postgraduate Student, Department of Physics,
Volgograd State Technical University
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https://orcid.org/0000-0002-0338-9133
Prosp. Lenina, 28, 400005 Volgograd, Russian Federation
Abstract. In this work, the effective mass tensor was obtained from the law of dispersion of electrons in the conduction band of various allotropic modifications of phosphorene, calculated using the density functional theory. For calculations, we used the quantum chemical modeling package, OpenMX, which significantly reduces the calculation time for systems consisting of hundreds and thousands of atoms. Comparison of the obtained results of tensors for black and blue phosphorene with other works showed the correctness of the methods used, which were subsequently applied to other less studied allotropic modifications of phosphorene. In particular, ε- and ξ-phosphorene were studied, which are characterized by a non-hexagonal crystal lattice with an indirect band gap. This may be of interest from the point of view of discovering interesting acoustic-electronic properties in these materials, for example, resonant absorption of acoustic waves. Parallels between allotropes are drawn. From the point of view of effective mass tensors, ε-phosphorene is isotropic, like blue phosphorene, while ξ-phosphorene, on the contrary, has a non-isotropic structure, like black phosphorene. The results obtained during the study can be used in further study of the physical properties of materials, such as conductivity and photovoltaic effects.
Key words: phosphorene, density functional theory, allotrope, conductivity, effective mass.
Calculation of the Effective Mass Tensor in ε- and ξ-Phosphorene by the Density Functional Theory Method by Badikova P.V., Zav’yalov D.V., Konchenkov V.I., Sivashova E.S. is licensed under a Creative Commons Attribution 4.0 International License.
Citation in English: Mathematical Physics and Computer Simulation. Vol. 26 No. 2 2023, pp. 52-60
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