Stability and strength of atomically thin borophene from first principles calculations

Bo Peng; Hao Zhang; Hezhu Shao; Zeyu Ning; Yuanfeng Xu; Gang Ni; Hongliang Lu; David Wei Zhang; Heyuan Zhu

doi:10.1080/21663831.2017.1298539

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Stability and strength of atomically thin borophene from first principles calculations

Original Report | 更新时间：2026-08-19

- Stability and strength of atomically thin borophene from first principles calculations
- Stability and strength of atomically thin borophene from first principles calculations
- 材料研究快报（英文） 2017年5卷第6期页码：399-407
- 作者机构：
  
  1. Shanghai Ultra-precision Optical Manufacturing Engineering Research Center Key Laboratory of Micro and Nano Photonic Structures (Ministry of Education) Department of Optical Science and Engineering Fudan University
  2. Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences
  3. State Key Laboratory of ASIC and System Institute of Advanced Nanodevices School of Microelectronics Fudan University
- 作者简介：
- 基金信息：
- DOI：10.1080/21663831.2017.1298539
  中图分类号：
- 网络首发：2017-03-19，
  
  纸质出版：2017
- 稿件说明：
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Bo Peng, Hao Zhang, Hezhu Shao, 等. Stability and strength of atomically thin borophene from first principles calculations[J]. 材料研究快报（英文）, 2017,5(6):399-407.

Bo Peng, Hao Zhang, Hezhu Shao, et al. Stability and strength of atomically thin borophene from first principles calculations[J]. Materials Research Letters, 2017, 5(6): 399-407.
Bo Peng, Hao Zhang, Hezhu Shao, 等. Stability and strength of atomically thin borophene from first principles calculations[J]. 材料研究快报（英文）, 2017,5(6):399-407. DOI： 10.1080/21663831.2017.1298539.

Bo Peng, Hao Zhang, Hezhu Shao, et al. Stability and strength of atomically thin borophene from first principles calculations[J]. Materials Research Letters, 2017, 5(6): 399-407. DOI： 10.1080/21663831.2017.1298539.

摘要

BSTRACTA new 2D material

borophene

has been grown successfully recently on single crystal Ag substrates. Three main structures have been proposed (

and striped borophene). However

the stability of three structures is s

till in debate. Using first principles calculations

we examine the dynamical

thermodynamical and mechanical stability of

and striped borophene. Free-standing and borophene is dynamically

thermodynamically and mechanically stable

while striped borophene is dynamically and thermodynamically unstable due to high stiffness along

direction. The origin of high stiffness and high instability in striped borophene along

direction can both be attributed to strong directional bonding. Our work shows a deep connection between stability and strength

and helps researchers to estimate accurately the mechanical performance of 2D materials.

Abstract

BSTRACTA new 2D material

borophene

has been grown successfully recently on single crystal Ag substrates. Three main structures have been proposed (

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

and striped borophene. Free-standing and borophene is dynamically

thermodynamically and mechanically stable

while striped borophene is dynamically and thermodynamically unstable due to high stiffness along

direction. The origin of high stiffness and high instability in striped borophene along

direction can both be attributed to strong directional bonding. Our work shows a deep connection between stability and strength

and helps researchers to estimate accurately the mechanical performance of 2D materials.

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