Stability and strength of atomically thin borophene from first principles calculations

被引：183

作者：

Peng, Bo ^{[1
]}

Zhang, Hao ^{[1
]}

Shao, Hezhu ^{[2
]}

Ning, Zeyu ^{[1
]}

Xu, Yuanfeng ^{[1
]}

Ni, Gang ^{[1
]}

Lu, Hongliang ^{[3
]}

Zhang, David Wei ^{[3
]}

Zhu, Heyuan ^{[1
]}

机构：

[1] Fudan Univ, Dept Opt Sci & Engn, Minist Educ, Key Lab Micro & Nano Photon Struct,Shanghai Ultra, Shanghai 200433, Peoples R China

[2] Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo, Zhejiang, Peoples R China

[3] Fudan Univ, Inst Adv Nanodevices, Sch Microelect, State Key Lab ASIC & Syst, Shanghai, Peoples R China

来源：

MATERIALS RESEARCH LETTERS | 2017年 / 5卷 / 06期

基金：

中国国家自然科学基金;

关键词：

Two-dimensional materials; borophene; stability; strength; TOTAL-ENERGY CALCULATIONS; 2-DIMENSIONAL BORON; THERMAL-CONDUCTIVITY; ELECTRON LOCALIZATION; PHASE; CLUSTERS; CRYSTALS; TRANSFORMATION; PREDICTION; GRAPHENE;

D O I：

10.1080/21663831.2017.1298539

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A new 2D material, borophene, has been grown successfully recently on single crystal Ag substrates. Three main structures have been proposed (beta(12), chi(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 beta(12), chi(3) and striped borophene. Free-standing beta(12) and chi(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. Our work shows a deep connection between stability and strength, and helps researchers to estimate accurately the mechanical performance of 2D materials. [GRAPHICS] IMPACT STATEMENT A benchmark for examining the relative stability of different structures of borophene is provided. Strong directional bonding in striped borophene leads to high stiffness and high brittleness.

引用

页码：399 / 407

页数：9

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