摘要
将密度泛函理论与非平衡格林函数方法相结合,选取了宽度为11根碳原子链、边缘H钝化的armchair型石墨烯纳米带为模型,系统研究了局部扭转形变对石墨烯纳米带力电特性的影响.结果表明,随着扭转角度的增加,armchair型石墨烯纳米带的结构依次经历了弹性形变、塑性形变直至完全断裂.局部扭转形变对armchair型石墨烯纳米带的力电特性有显著影响,表现出了依赖于形变过程的输运谱和伏安特性.
The mechanical and electrical properties of armchair graphene nanoribbon under local torsional deformation have been characterized for the model of armchair graphene nanoribbon with width 11 using a combined forrealism of density functional theory and nonequilibrium Green＇s function. It is shown that with increasing torsional angle, the deformed region of nanoribbon undergoes the elastic and plastic deformation. The local torsional deformation can have a significant effect on the electromechanieal properties of armchair graphene nanoribbon in spite of its semiconducting characteristics, resulting in the torsion-dependent transport spectrum and current-voltage characteristics.
出处
《淮阴师范学院学报（自然科学版）》
CAS
2012年第3期246-250,共5页
Journal of Huaiyin Teachers College;Natural Science Edition
关键词
石墨烯纳米带
扭转形变
力电特性
密度泛函理论
graphene nanoribbon
torsional deformation
electromechanical property
density-functional theory
