An Extensive analysis of the Janus Si2XY (X, Y[dbnd]P, As, Sb, Bi): Optical and biaxial strain dependent electronic properties

Abstract

In the 2D materials field, Si2XY Janus monolayers have gained more attention with the help of their distinct optical and electronic properties. The Ab Initio Molecular Dynamics (AIMD) method of the Si2XY monolayers is found to be stable at ambient temperature. The electronic properties are helpful to find indirect bandgap characteristics in these monolayers, except for Si2PBi. The effect of biaxial strain, the band engineering is studied. At higher strain values, bandgaps first rise to 1.34 eV, then fall to 0.72 eV, becoming conductive and after implementing the HSE06 functional, the pristine Si2PAs system exhibited a higher band gap of 2.009 eV. Moreover, we explored the optical properties of Si2XY Janus monolayers via calculations of the optical spectra, absorption, and refractive index, which indicated potential in the visible and infrared (IR) regions. Based on these results, a thorough understanding of Si2XY Janus monolayers is offered via a change in material electronic nature via strain engineering and via optical properties, this shows the area of optoelectronics application.