First-principles and experimental study to investigate structural, elastic, electronic, thermal, and optical properties of KCdCl3 metal halide perovskite crystals

Abstract

In this research, we examine the structural, elastic, anisotropic, acoustic, electronic, thermo-physical, and optical properties of KCdCl3 using both the density functional theory method as well as experimental data characterizations. The x-ray diffraction and Fourier transform infrared spectroscopy showed that our synthesized sample was well crystalline (orthorhombic), and the values of the lattice parameters are closely matched those of the first principles study. The scanning electron microscopy measurements of our sample morphology and microstructure showed a high grain size. The elastic property indicates that the structure is both mechanically and dynamically stable. The band structures and the density of state computation assured the semiconducting nature of our sample. Mulliken atomic populations showed ionic and covalent bonding in these materials, which can also be said to be mechanical property. The negative value of Cauchy’s pressure indicates the presence of angular bonding in the structure. In addition, the structure has high machinability. The phase transitions and thermal breakdown of KCdCl3 were examined by thermo-gravimetric analysis, and we found weight loss occurs in three stages. UV-visible spectrophotometers assessed the optical absorption and transmittance, which suggests that KCdCl3 is a strong UV absorber that gradually rises with wavelength. While the elastic and mechanical characteristics are anisotropic, the optical parameters are almost isotropic. The high UV reflectivity (∼28.5%) shows the material may not be an efficient radiation reflector but has great photovoltaic and optoelectronics potential.