Interplay Between Stacking Order and In-plane Strain on the Electrical Properties of Bilayer Antimonene

TL;DR

This study investigates how stacking order and in-plane strain influence the electrical properties of bilayer antimonene, revealing strain-induced bandgap modulation and valley switching using density functional theory.

Contribution

It provides new insights into the combined effects of stacking configurations and strain on bilayer antimonene's electronic properties, including bandgap tuning and valley behavior.

Findings

Certain stacking orders exhibit significant bandgaps.

Strain can maximize or close the bandgap.

Valley switching occurs with applied strain.

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 ($\Gamma$, 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 $\Gamma$-valley demonstrates the lowest effective mass.