A NEW PARAMETERIZATION OF SCC DFTB FOR BORON AND SODIUM: STUDYING THE ELECTRON TRANSPORT OF SODIUM-DOPED BORON NANOTUBES

 

Dmitry A. Kolosov

Associate Professor, Department of Radio Engineering and Electrodynamics,

Saratov National Research State University named after N.G. Chernyshevsky
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Astrakhanskaya St, 83, 410012 Saratov, Russian Federation

 

Olga E. Glukhova

Doctor of Sciences (Physics and Mathematics), Professor, Head of the Department of Radio Engineering and Electrodynamics,

Saratov National Research State University named after N.G. Chernyshevsky,

Astrakhanskaya St, 83, 410012 Saratov, Russian Federation;

First Moscow State Medical University named after I.M. Sechenov of the Ministry of Health of the Russian Federation,
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Trubetskaya St, 8, Bld. 2, 119048 Moscow, Russian Federation

 

Abstract. In this paper, a new parameterization of the SCC DFTB method for boron and sodium atoms is developed. The creation of a parameter set included the calculation of the electronic part and the construction of the parameterization potential of the Slater-Coster parameterization. The band diagrams obtained using the new parameterization showed high agreement with the results of DFT calculations for the hexagonal cell of sodium and borophene, especially near the Fermi level. The developed parameterization provided the smallest deviation in the translation vectors and atomic coordinates of the considered atomistic models compared to the existing matsci and ptbp sets. A two-layer boron nanotube containing sodium considered on the basis of the developed parameterization showed a decrease in electrical conductivity due to the occurrence of lattice deformation.

 

Key words: parameterization, parameter set, boron nanotube, borophene, sodium-ion battery, DFT, SCC DFTB.

 

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