Band alignment in carbon-based one-dimensional van der Waals heterostructures

被引：1

作者：

Tan, Xingyi ^{[1
,2
]}

Ding, Linjie ^{[1
]}

He, Yelu ^{[1
]}

Jiang, Youchang ^{[1
]}

Ren, Dahua ^{[2
]}

机构：

[1] Chongqing Three Gorges Univ, Dept Phys, Wanzhou 404100, Peoples R China

[2] Hubei Minzu Univ, Sch Informat Engn, Enshi City 445000, Peoples R China

来源：

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2021年 / 134卷

基金：

湖北省教育厅重点项目; 中国国家自然科学基金;

关键词：

Van der Waals heterostructures; Electronic structures; Electric field; Axial strain; First-principles calculation; ELECTRONIC-STRUCTURE; NANOTUBE;

D O I：

10.1016/j.physe.2021.114929

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Various studies are concentrated on the band alignment in van der Waals heterostructures (vdWhs). In this paper, the density functional theory method is employed to investigate the electronic structures of carbon-based onedimensional (1D) vdWhs under axial strain and an external electric field. It is found that the type-II and type-III band alignment appear in carbon nanotubes (CNTs)/graphene nanoribbons (GNRs) 1D vdWhs with different diameters. Furthermore, it is shown that the CNTs/GNRs 1D vdWhs band alignment can change from type-II to type-I at 0.4 V/angstrom, while the band gaps are closed at 0.9 V/angstrom. Besides, it is discovered that type-III to type-II and type-II to type-I band alignment transitions can appear under the axial strain of -3% and 3 %, respectively. These discoveries indicate theoretically that the axial strain and the external electric field can turn the band alignment of CNTs/GNRs 1D vdWhs.

引用

页数：6

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