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Strain-Driven Optical, Electronic, and Mechanical Properties of Inorganic Halide Perovskite CsGeBr3


 Of late, inorganic perovskite material, especially the lead-free CsGeBr3, has gained considerable interest in the green photovoltaic industry due to its outstanding optoelectronic, thermal, and elastic properties. In this work, we systematically investigated the strain-driven optical, electronic, and mechanical properties of CsGeBr3 through the first-principles density functional theory. The unstrained planar CsGeBr3 compound demonstrates a direct bandgap of 0.92 eV at its R-point. However, by incorporating external biaxial tensile (compressive) strain the bandgap lowering (increasing) can be tuned to this perovskite. Moreover, due to the increase of tensile (compressive) strain, a red-shift (blue-shift) behavior of the absorption-coefficient and dielectric function is found in the photon energy spectrum. Strain-induced mechanical properties also reveal that CsGeBr3 perovskites are mechanically stable and highly ductile material and can be made suitable for photovoltaic applications. The strain-dependent optoelectronic and mechanical behaviors of CsGeBr3 explored here would be beneficial for its future applications in optoelectronics and photovoltaic cells design.