Structural, elastic, electronic, and optical properties of Cs-based halide perovskite compounds CsHgX 3 (X═F and Cl) are computed in the framework of density functional theory (DFT). The obtained optimized lattice parameters are found to agree with available experimental and other theoretical data. Elastic parameters, such as anisotropic factor, bulk modulus, elastic constants, Pugh's ratio, and Poisson's ratio, are predicted. It is observed from the elastic properties measurements that these compounds are ductile, anisotropic, and mechanically stable. Band structures and density of states (DOS) are performed for the computation of electronic properties and it is found that the calculated bandgap of CsHgF 3 is of an indirect and semiconductive nature, while CsHgCl 3 reveals metallic nature. For more clarification of electronic properties, the DOS presents the different contributions of valence states to valence and conduction bands. Optical properties, such as real and imaginary parts of dielectric functions, reflectivity, extinction coefficients, absorption coefficients, optical conductivity, and refractive indices, are also calculated in the energy range 0 to 30 eV. From the optical properties, it is found that these materials possess high absorption and refractive index, due to which it can be deemed as a suitable candidate for optical lenses and optical coating materials.
Poly(methyl methacrylate) (PMMA) is a lightweight insulating polymer that possesses good mechanical stability. On the other hand, polyaniline (PANi) is one of the most favorable conducting materials to be used, as it is easily synthesized, cost-effective, and has good conductivity. However, most organic solvents have restricted potential applications due to poor mechanical properties and dispersibility. Compared to PANi, PMMA has more outstanding physical and chemical properties, such as good dimensional stability and better molecular interactions between the monomers. To date, many research studies have focused on incorporating PANi into PMMA. In this review, the properties and suitability of PANi as a conducting material are briefly reviewed. The major parts of this paper reviewed different approaches to incorporating PANi into PMMA, as well as evaluating the modifications to improve its conductivity. Finally, the polymerization condition to prepare PMMA/PANi copolymer to improve its conductivity is also discussed.
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