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

被引：0
|
作者：
Steglenko, D. V. [1 ]
Gribanova, T. N. [1 ]
Minyaev, R. M. [1 ]
Minkin, V. I. [1 ]
机构：
[1] Southern Fed Univ, Inst Phys & Organ Chem, Rostov On Donu 344090, Russia
来源：
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY | 2023年 / 68卷 / 01期
关键词：
2D materials; DFT calculations; band structure; mechanical properties; thermal stability; 2-DIMENSIONAL BORON MONOLAYERS; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; HONEYCOMB BOROPHENE; ANODE MATERIAL; SHEET; ION; CAPACITY; CLUSTERS; NITRIDE;
D O I：
10.1134/S0036023622601477
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
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.
引用
收藏
页码：60 / 68
页数：9
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