![]() Copyright of International Journal of Energy Research is the property of Hindawi Limited and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission.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. 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. For more clarification of electronic properties, the DOS presents the different contributions of valence states to valence and conduction bands. Band structures and density of states (DOS) are performed for the computation of electronic properties and it is found that the calculated bandgap of CsHgF3 is of an indirect and semiconductive nature, while CsHgCl3 reveals metallic nature. It is observed from the elastic properties measurements that these compounds are ductile, anisotropic, and mechanically stable. Elastic parameters, such as anisotropic factor, bulk modulus, elastic constants, Pugh's ratio, and Poisson's ratio, are predicted. ![]() ![]() ![]() The obtained optimized lattice parameters are found to agree with available experimental and other theoretical data. Abstract: Summary: Structural, elastic, electronic, and optical properties of Cs‐based halide perovskite compounds CsHgX3 (X═F and Cl) are computed in the framework of density functional theory (DFT). ![]()
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