Strain effect on optical properties and quantum weight of monolayer MnBi2X4 (X = Te, Se, S)

Abstract

Manipulating the optical and quantum properties of two-dimensional (2D) materials through strain engineering not only is fundamentally interesting but also provides significant benefits across various applications. In this work, we employ first-principles calculations to investigate the effects of strain on the magnetic and optical properties of the monolayer MnBi2X4 (X = Te, Se, S). Our results indicate that biaxial strain enhances the Mn magnetic moment, while uniaxial strains reduce it. Significantly, the strain-dependent behavior, quantified through the quantum weight, can be leveraged to control the system's quantum geometry and topological features. Particularly, uniaxial strains reduce the quantum weight and introduce anisotropy, thus providing an additional degree of freedom to tailor device functionalities. Finally, by analyzing chemical bonds under various strain directions, we elucidate how the intrinsic ductile or brittle fracture behavior of MnBi2X4 could impact fabrication protocols and structural stability. These insights pave the way for strain-based approaches to optimize the quantum properties in 2D magnetic topological insulators in practical device contexts.