Hexagonal borophene stabilized by mixed doping: structure, stability, electronic and mechanical properties

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Abstract

Using DFT calculations, the possibility of stabilizing the hexagonal honeycomb shape of borophene by mixed doping in the B6Ga2Mg4 system was showed, where a flat sheet of borophene is placed between two layers formed by magnesium and gallium atoms. B6Ga2Mg4 is a relatively soft material with metallic conductivity. Evaluation of the thermodynamic stability of this compound shows that melting will occur at temperatures above 1200 K.

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About the authors

D. V. Steglenko

Southern Federal University

Author for correspondence.
Email: dvsteglenko@sfedu.ru

Institute of Physical and Organic Chemistry

Russian Federation, Rostov-on-Don, 344090

T. N. Gribanova

Southern Federal University

Email: dvsteglenko@sfedu.ru

Institute of Physical and Organic Chemistry

Russian Federation, Rostov-on-Don, 344090

R. M. Minyaev

Southern Federal University

Email: dvsteglenko@sfedu.ru

Institute of Physical and Organic Chemistry

Russian Federation, Rostov-on-Don, 344090

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Supplementary files

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2. Fig. 1. The structure of the two-dimensional system B6Ga2Mg4. Boron atoms forming the honeycomb structure are shown in green, magnesium and gallium atoms located in the apical position are shown in orange and light green, respectively: a - top view, b - side view.

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3. Fig. 2. Top view and structure of the unit cell of the two-dimensional system B6Ga2Mg4 (a), side view of a surface fragment (b).

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4. Fig. 3. Calculated dispersion curves of the phonon spectrum along the path G–M–K–G (a) and the density of phonon states (b) for B6Ga2Mg4.

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5. Fig. 4. Electronic band structure of B6Ga2Mg4 along the path G–M–K–G (a) and the density of electron states (b).

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6. Fig. 5. Partial density of electron states formed by boron atoms. The Fermi level is marked by the vertical dashed line.

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7. Fig. 6. Partial density of electron states formed by gallium atoms. The Fermi level is marked with a vertical dotted line.

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8. Fig. 7. Partial density of electron states formed by magnesium atoms. The Fermi level is marked by the vertical dashed line.

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9. Fig. 8. Pair correlation function (PCF) calculated for two-dimensional B6Ga2Mg4 at different temperatures (a); a 4 × 4 × 1 surface fragment at 1000 (b), 1200 (c), and 1300 K (d).

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