The optical and electronic properties of inorganic halide perovskite Sr3NCl3 under applied biaxial strain

The outstanding structural, electronic, and optical properties of inorganic perovskite materials have gained significant attention in the field of solar technology in recent times. This particular Perovskite demonstrates exceptional optoelectronic properties, such as strong light absorption, extended carrier diffusion distances, and efficient charge transfer. Sr3NCl3 is a material that belongs to the family of inorganic metal halide perovskites and possesses a cubic perovskite crystal structure, which is classified under the space group Pm-3m (No. 221). This study extensively examined the impact of biaxial compressive and tensile strain on the structural, optical, and electronic properties of the inorganic cubic perovskite Sr3NCl3 using density functional theory (DFT) based on first-principles calculations. The unstrained planar Sr3NCl3 molecule exhibits a direct bandgap of 1.252 eV at the Γ point. However, when accounting for the relativistic spin-orbital coupling (SOC) effect in the calculations, the bandgap of the Sr3NCl3 perovskite is reduced to 1.247 eV. When subjected to compressive strain, the bandgap of all structures decreases, but under tensile strain, it increases. The properties of this material, such as its dielectric function, absorption coefficient, and electron loss function, indicate that it can strongly absorb visible light because of its band properties. Moreover, the photon energy spectrum shows a redshift (blueshift) in the absorption coefficient and dielectric function with increasing compressive (tensile) strain. Consequently, investigating the strain-dependent optical and electronic properties of Sr3NCl3 in this study could provide valuable insights into its potential applications in optoelectronics and solar cell design.