淮阴师范学院学报：自然科学版
淮陰師範學院學報：自然科學版
회음사범학원학보：자연과학판
Journal of Huaiyin Teachers College(Natrual Science Edition)
2012年
3期
246-250
,共5页
石墨烯纳米带%扭转形变%力电特性%密度泛函理论
石墨烯納米帶%扭轉形變%力電特性%密度汎函理論
석묵희납미대%뉴전형변%력전특성%밀도범함이론
graphene nanoribbon%torsional deformation%electromechanical property%density-functional theory
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．
將密度汎函理論與非平衡格林函數方法相結閤，選取瞭寬度為11根碳原子鏈、邊緣H鈍化的armchair型石墨烯納米帶為模型，繫統研究瞭跼部扭轉形變對石墨烯納米帶力電特性的影響．結果錶明，隨著扭轉角度的增加，armchair型石墨烯納米帶的結構依次經歷瞭彈性形變、塑性形變直至完全斷裂．跼部扭轉形變對armchair型石墨烯納米帶的力電特性有顯著影響，錶現齣瞭依賴于形變過程的輸運譜和伏安特性．
장밀도범함이론여비평형격림함수방법상결합，선취료관도위11근탄원자련、변연H둔화적armchair형석묵희납미대위모형，계통연구료국부뉴전형변대석묵희납미대력전특성적영향．결과표명，수착뉴전각도적증가，armchair형석묵희납미대적결구의차경력료탄성형변、소성형변직지완전단렬．국부뉴전형변대armchair형석묵희납미대적력전특성유현저영향，표현출료의뢰우형변과정적수운보화복안특성．
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.
