Assimilation of electronic, elastic, mechanical, optical, and thermal profiles in metal halide perovskite CsPbCl3, for optoelectronic applications

Potential applications for organic free Cs-based perovskite materials include optoelectronics and electronics. To examine the suitability of this material for optoelectronic devices, a thorough investigation of the mechanical, electrical, optical, and thermodynamic properties of CsPbCl3 was carried out using density functional theory with Generalized Gradient Approximation (GGA). For appropriate device applications, we estimated structural and elastic parameters to identify a better agreement of damage tolerance and electrical and optical responses. The values of Young's modulus (E), Bulk modulus (B), and Shear modulus (G) at 0–15 GPa range were found. Similarly, the values of basic mechanical parameters, Poisson's ratio (σ), Cauchy pressure (CP), and Pugh's ratio (B/G) for 0–15 GPa were also calculated. In all cases, the ductile nature of the material was found. Applied stress caused the thermodynamic properties to change. While the Debye temperature decreased as the temperature rose, the values for enthalpy and heat capacity were found to be at their highest for 15 GPa. The free energy, and entropy exhibit slightly erratic behavior. The results promise a real-world tool to tune the optical and elastic properties with applied stress in similar materials.