Strain-induced dimensional phase change of graphene-like boron nitride monolayers

被引：8
作者：
Peng, Qing [1 ,2 ,3 ]
机构：
[1] Univ Michigan, Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA
[2] Rensselaer Polytech Inst, Dept Mech Aerosp & Nucl Engn, Troy, NY 12180 USA
[3] Wuhan Univ, Sch Power & Mech Engn, Wuhan 430072, Hubei, Peoples R China
来源：
NANOTECHNOLOGY | 2018年 / 29卷 / 40期
关键词：
strain-engineering; electronic bandgap; phase change; 2D boron nitride; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; MECHANICAL-PROPERTIES; ELASTIC PROPERTIES; LOCAL STRAIN; BAND-GAP; 1ST-PRINCIPLES; TRANSITION; STABILITIES; COMPOSITES;
D O I：
10.1088/1361-6528/aad2f8
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
We investigate the coupling between the electronic bandgap and mechanical loading of graphene-like boron nitride (h-BN) monolayers up to failure strains and beyond by means of first-principles calculations. We reveal that the kinks in the bandgap-strain curve are coincident with the ultimate tensile strains, indicating a phase change. When the armchair strain is beyond the ultimate tensile strain, h-BN fails with a phase transformation from 2D honeycomb to 1D chain structure, characterized by the 'V'-shape bandgap-strain curve. Large biaxial strains can break the 2D honeycomb structures into 0D individual atoms and the bandgap closes.
引用
收藏
页数：7
相关论文
共 76 条
[41]   Mechanical properties and stabilities of g-ZnS monolayers [J].
Peng, Qing ;
Han, Liang ;
Wen, Xiaodong ;
Liu, Sheng ;
Chen, Zhongfang ;
Lian, Jie ;
De, Suvranu .
RSC ADVANCES, 2015, 5 (15) :11240-11247
[42]   Mechanical properties and stabilities of α-boron monolayers [J].
Peng, Qing ;
Han, Liang ;
Wen, Xiaodong ;
Liu, Sheng ;
Chen, Zhongfang ;
Lian, Jie ;
De, Suvranu .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 17 (03) :2160-2168
[43]   Mechanical properties and instabilities of ordered graphene oxide C6O monolayers [J].
Peng, Qing ;
De, Suvranu .
RSC ADVANCES, 2013, 3 (46) :24337-24344
[44]   Outstanding mechanical properties of monolayer MoS2 and its application in elastic energy storage [J].
Peng, Qing ;
De, Suvranu .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 15 (44) :19427-19437
[45]   A Density Functional Theory Study of the Mechanical Properties of Graphane With van der Waals Corrections [J].
Peng, Qing ;
Chen, Zhongfang ;
De, Suvranu .
MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 2015, 22 (09) :717-721
[46]   A first-principles study of the mechanical properties of g-GeC [J].
Peng, Qing ;
Liang, Chao ;
Ji, Wei ;
De, Suvranu .
MECHANICS OF MATERIALS, 2013, 64 :135-141
[47]   Mechanical stabilities of silicene [J].
Peng, Qing ;
Wen, Xiaodong ;
De, Suvranu .
RSC ADVANCES, 2013, 3 (33) :13772-13781
[48]   A first principles investigation of the mechanical properties of g-ZnO: The graphene-like hexagonal zinc oxide monolayer [J].
Peng, Qing ;
Liang, Chao ;
Ji, Wei ;
De, Suvranu .
COMPUTATIONAL MATERIALS SCIENCE, 2013, 68 :320-324
[49]   A theoretical analysis of the effect of the hydrogenation of graphene to graphane on its mechanical properties [J].
Peng, Qing ;
Liang, Chao ;
Ji, Wei ;
De, Suvranu .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 15 (06) :2003-2011
[50]   First-principles study of the effects of mechanical strains on the radiation hardness of hexagonal boron nitride monolayers [J].
Peng, Qing ;
Ji, Wei ;
De, Suvranu .
NANOSCALE, 2013, 5 (02) :695-703
12345678