Unlocking the Smart Window Applications by Exploring the Structural, Electronic, Optical, Mechanical, and Thermodynamic Properties of DRF ₃ (D = Li, K, Cs; R = Mg, Ca) Fluoroperovskites: Computational Chemistry Modelling

Although UV radiation is able to penetrate and damage biological cells, it has an impact on the body of a person. Sun beams indicate rapid overexposure to UV radiation, whereas skin cancer, as well as youthful aging, are the results of protracted exposure. In this regard, the study used the GGA-PBE functional centered density functional theory in the CASTEP code to do an extensive investigation of the structural, electronic, optical, and elastic characteristics of the cubic perovskite configuration DRF 3 (D = Li, K, Cs; R = Mg, Ca). Increasing D and R from (Li, K, Cs) and (Mg, Ca) resulted in higher simulation results of the lattice parameter (a = 3.977 to 4.604 Å). The measured values for the phase DRF3 were 5.66, 4.86, 6.76, 6.09, 6.81, and 6.52 eV, accordingly, and all of the substances had indirect band gaps. The role of the atomic orbital in the development of band structure was fully explained. With the Born-Huang assumption and the guarantee of negative formation energy (−4.850 to −5.241) eV/atom, the tolerance factor (0.67 to 1.06), and mechanical durability (C 44 >0, C 11 >0, C 12 >B>C 11 ) have been achieved. Furthermore, the strength of LiMgF 3 is demonstrated by a greater shearing modulus (61.197 to 96.231) GPa. Additionally, all structures exhibit evidence of brittle (0.225 to 0.258) and the presence of a core force within them. Lastly, the computed anisotropic index (0.010 to 2.33) indicates that all structures show anisotropy with the LiMgF3 trend, increasing the likelihood that they would be used in smart window implementations with various reflector layers. Melting temperature (643.195 to 791.650) K, expansion during heating (0.041 to 0.065) (10 -3 ) GPa -1 , and minimum thermal conductivity (0.716 to 1.563) W/mK are among the thermodynamic characteristics of the compounds DRF 3 that are evaluated to verify their thermal nature. According to the results, the substance DRF3 is applied to windows in cars and rooms as a barrier to UV radiation and a reflection barrier. Excellent performance window protection equipment for residences and automobiles is affected by the results above.