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arXiv · 1608.05877

Stability and Strength of Atomically Thin Borophene from First Principles Calculations

Bo Peng·Hao Zhang·Hezhu Shao·Zeyu Ning·Yuanfeng Xu·Hongliang Lu·David Wei Zhang·Heyuan Zhu
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Abstract

A new two-dimensional (2D) material, borophene (2D boron sheet), has been grown successfully recently on single crystal Ag substrates by two parallel experiments [Mannix \textit{et al., Science}, 2015, \textbf{350}, 1513] [Feng \textit{et al., Nature Chemistry}, 2016, \textbf{advance online publication}]. Three main structures have been proposed ($β_{12}$, $χ_3$ and striped borophene). However, the stability of three structures is still in debate. Using first principles calculations, we examine the dynamical, thermodynamical and mechanical stability of $β_{12}$, $χ_3$ and striped borophene. Free-standing $β_{12}$ and $χ_3$ borophene is dynamically, thermodynamically, and mechanically stable, while striped borophene is dynamically and thermodynamically unstable due to high stiffness along $a$ direction. The origin of high stiffness and high instability in striped borophene along $a$ direction can both be attributed to strong directional bonding. This work provides a benchmark for examining the relative stability of different structures of borophene.

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Bo Peng, Hao Zhang, Hezhu Shao, Zeyu Ning, Yuanfeng Xu, Hongliang Lu, David Wei Zhang, Heyuan Zhu. 2016-08-20. Stability and Strength of Atomically Thin Borophene from First Principles Calculations. https://doi.org/10.1080/21663831.2017.1298539

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