Tunable electronic structures of germanane/antimonene van der Waals heterostructures using an external electric field and normal strain

doi:10.1088/1674-1056/ab8a39

摘要/Abstract

摘要： Van der Waals (vdW) heterostructures have attracted significant attention because of their widespread applications in nanoscale devices. In the present work, we investigate the electronic structures of germanane/antimonene vdW heterostructure in response to normal strain and an external electric field by using the first-principles calculations based on density functional theory (DFT). The results demonstrate that the germanane/antimonene vdW heterostructure behaves as a metal in a [-1, -0.6] V/Å range, while it is a direct semiconductor in a [-0.5, 0.2] V/Å range, and it is an indirect semiconductor in a [0.3, 1.0] V/Å range. Interestingly, the band alignment of germanane/antimonene vdW heterostructure appears as type-Ⅱ feature both in a [-0.5, 0.1] range and in a [0.3, 1] V/Å range, while it shows the type-I character at 0.2 V/Å. In addition, we find that the germanane/antimonene vdW heterostructure is an indirect semiconductor both in an in-plane biaxial strain range of [-5%, -3%] and in an in-plane biaxial strain range of [3%, 5%], while it exhibits a direct semiconductor character in an in-plane biaxial strain range of [-2%, 2%]. Furthermore, the band alignment of the germanane/antimonene vdW heterostructure changes from type-Ⅱ to type-I at an in-plane biaxial strain of -3%. The adjustable electronic structure of this germanane/antimonene vdW heterostructure will pave the way for developing the nanoscale devices.

关键词: germanane/antimonene vdW heterostructure, electronic structures, external electric field, strain, first-principles calculations

Abstract: Van der Waals (vdW) heterostructures have attracted significant attention because of their widespread applications in nanoscale devices. In the present work, we investigate the electronic structures of germanane/antimonene vdW heterostructure in response to normal strain and an external electric field by using the first-principles calculations based on density functional theory (DFT). The results demonstrate that the germanane/antimonene vdW heterostructure behaves as a metal in a [-1, -0.6] V/Å range, while it is a direct semiconductor in a [-0.5, 0.2] V/Å range, and it is an indirect semiconductor in a [0.3, 1.0] V/Å range. Interestingly, the band alignment of germanane/antimonene vdW heterostructure appears as type-Ⅱ feature both in a [-0.5, 0.1] range and in a [0.3, 1] V/Å range, while it shows the type-I character at 0.2 V/Å. In addition, we find that the germanane/antimonene vdW heterostructure is an indirect semiconductor both in an in-plane biaxial strain range of [-5%, -3%] and in an in-plane biaxial strain range of [3%, 5%], while it exhibits a direct semiconductor character in an in-plane biaxial strain range of [-2%, 2%]. Furthermore, the band alignment of the germanane/antimonene vdW heterostructure changes from type-Ⅱ to type-I at an in-plane biaxial strain of -3%. The adjustable electronic structure of this germanane/antimonene vdW heterostructure will pave the way for developing the nanoscale devices.

Key words: germanane/antimonene vdW heterostructure, electronic structures, external electric field, strain, first-principles calculations

中图分类号: (III-V and II-VI semiconductors)

61.72.uj

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 74.78.Fk (Multilayers, superlattices, heterostructures)

谭兴毅, 刘利利, 任达华. Tunable electronic structures of germanane/antimonene van der Waals heterostructures using an external electric field and normal strain[J]. 中国物理B, 2020, 29(7): 76102-076102.

Xing-Yi Tan(谭兴毅), Li-Li Liu(刘利利), Da-Hua Ren(任达华). Tunable electronic structures of germanane/antimonene van der Waals heterostructures using an external electric field and normal strain[J]. Chin. Phys. B, 2020, 29(7): 76102-076102.

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