Interplay between stacking order and in-plane strain on the electrical properties of bilayer antimonene

Abstract

In this work, the electrical properties of bilayer Antimonene with different stacking orders are studied. Density functional theory with van der Waals (vdW) correction is used to investigate the electrical performances. Two configurations demonstrate considerable bandgaps, whereas, the bandgaps are close to zero for other structures. The in-plane biaxial strain is applied to modify the electrical properties. The bandgap reaches a maximum at a specific strain level and then closes at more enormous compressive and tensile strains . The energy of three valleys (Γ, Q, and K) in the conduction band are explored with the strain. The conduction band minimum switches between these valleys with the strain. Two bands also contribute to the valence band maximum, and the energy of these two bands for various strains is investigated. Finally, the effective mass for the valleys of the conduction band and the valence band are obtained. The effective mass at Γ-valley demonstrates the lowest effective mass. • The electrical and structural properties of five different stacking orders of bilayer antimonene are studied using DFT. • Two configurations AA2 and AB2 demonstrate considerable band gaps of 0.57 and 0.58 eV, respectively. Three other structures display a low band gap of around 0.1 eV. • The maximum values of the band gaps in the presence of strain are 0.778 eV and 0.774 eV for structures AA2 and AB2, respectively. • The CBM switches between three valleys (Γ, Q and K) under different strains. On the other hand, two bands contribute to the VBM at Γ-point. • The effective mass for Γ-valley displays the lowest effective mass for all range of strain.