Department of Physics

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Browsing Department of Physics by Subject "Optical conductivities"

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    A density function theory study of the electronic and optical properties of cesium lead halide perovskites for potential application in solar cell
    (University of Management and Technology Lahore, 2016) Waqas, Muhammad
    The current study was planned to use WIEN2k code in order to calculate thestructural, electronic and optical, properties of the lead halide perovskites CsPbX3 (X = Cl, Br, I). Lead halide perovskites had attracted enormous attention as optoelectronic materials, because these materials have power conversion efficiency up to 20 %. So as to calculate the optical, structural, and electronic properties of cubic perovskites CsPbX3 (X = Cl, Br, I), full potential linear augmented plane wave (FP-LAPW) method was opted, that was based on density functional theory (DFT) within LDA, GGA-PBE and mBJ approximation. We have found a good agreement between experimentally measured values and theoretically calculated lattice constants. The perovskite compound CsPbX3 (X = Cl, Br, I) has direct and wide band gap located at point of R-symmetry, while the band gap decreased from ‘Cl’ to ‘I’ down the group,. The study of the densities of electrons has revealed strong covalent bonding between Pb and halides, while strong ionic bonding between Cs and halides. The reflectivity, refractive indices, absorption coefficients, real and imaginary parts of dielectric function, optical conductivities, and the other optical properties were calculated. Modeling of these perovskites compounds have direct band gap nature and high absorption power in visible-ultraviolet range that enabled to study the potential applications of these compounds in solar cell application.