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 one-dimensional (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/Å, while the band gaps are closed at 0.9 V/Å. 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.

各种研究都集中在范德华异质结构 (vdWhs) 中的能带对齐上。在本文中，采用密度泛函理论方法研究了轴向应变和外部电场作用下碳基一维 (1D) vdWhs 的电子结构。发现II型和III型能带排列出现在不同直径的碳纳米管(CNTs)/石墨烯纳米带(GNRs)一维vdWhs中。此外，还表明 CNTs/GNRs 1D vdWhs 能带排列可以在 0.4 V/Å 时从 II 型变为 I 型，而带隙在 0.9 V/Å 时闭合。此外，还发现在-3%和3%的轴向应变下分别出现Ⅲ型到Ⅱ型和Ⅱ型到Ⅰ型能带排列转变。