An investigation on strain-incited electronic and optical properties of novel inorganic cubic material Sr3AsCl3

In the solar industry, there has been a growing interest in inorganic cubic perovskite materials due to their remarkable structural, electronic, and optoelectronic properties. Through the use of the first-principles density functional theory (FP-DFT), we thoroughly analyze the impact of strain-induced structural, electronic and optical properties of Sr3AsCl3. At Gamma point, the unstrained Sr3AsCl3 compound exhibits a direct bandgap of 1.649 eV/ 2.473 eV for PBE/HSE. When the relativistic spin-orbital coupling (SOC) effect is accounted for, the bandgap of the Sr3AsCl3 compound is reduced to 1.589 eV/2.41 eV for PBE/HSE. Besides, the bandgap of Sr3AsCl3 exhibits a decreasing trend under compressive strain and an increasing trend under tensile strain. The photon energy spectrum shows a blue shift in the absorption-coefficient, electron loss function, and dielectric function under compressive strain, while a red shift is observed under tensile strain. Dielectric constant of Sr3AsCl3's spikes are found to shift toward lesser photon energy under growing compressive strain (red-shift), while shifting toward upper photon energy under growing tensile strain (blue-shift). Consequently, the Sr3AsCl3 compound is particularly well suited for use in solar cells for energy generation and light control.