Sodium-Stabilized Hexagonal Borophene: Structure, Stability, and Electronic and Mechanical Properties

D. V. Steglenko; Стегленко Д. В.; T. N. Gribanova; Грибанова Т. Н.; R. M. Minyaev; Миняев Р. М.; V. I. Minkin; Минкин В. И.

doi:10.31857/S0044457X22600839

Sodium-Stabilized Hexagonal Borophene: Structure, Stability, and Electronic and Mechanical Properties

Authors: Steglenko D.V.¹, Gribanova T.N.¹, Minyaev R.M.¹, Minkin V.I.¹
Affiliations:
1. Institute of Physical and Organic Chemistry, Southern Federal University
Issue: Vol 68, No 1 (2023)
Pages: 67-76
Section: ТЕОРЕТИЧЕСКАЯ НЕОРГАНИЧЕСКАЯ ХИМИЯ
URL: https://journals.rcsi.science/0044-457X/article/view/136308
DOI: https://doi.org/10.31857/S0044457X22600839
EDN: https://elibrary.ru/GVCTTK
ID: 136308

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Abstract
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Abstract

The crystalline form of sodium-doped hexagonal borophene (B2Na2) has been studied using DFT calculations. The calculations predict the dynamic stability of B2Na2 whose structure is a flat honeycomb boron sheet sandwiched between two sodium layers. According to estimated electronic and mechanical properties, B2Na2 is a rather soft material with metallic characteristics. Evaluation of thermal stability by the molecular dynamics method indicates sufficient stability of the predicted material, which makes it possible to observe it experimentally at temperatures below 200 K.

Keywords

2D materials, DFT calculations, band structure, mechanical properties, thermal stability

References

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