| Popis: |
In this paper, generalised gradient approximation (GGA) functional has been used to investigate the electronic and optical properties of cubic perovskites, CH3NH3PbX3 (X = I, Cl) with the framework of density functional theory. The perovskite materials were optimized structurally and the material properties of the optimized structures were calculated. Calculated structural parameters were observed to show a good agreement with the reported experimental values. Electronic properties of the cubic perovskites have been explored from calculations of the band structure and density of states. Optical properties have been calculated and analysed in the energy range from 0 to 5 eV. All the calculated parameters are compared with the reported experimental and theoretical values and a good consistency has been obtained. |
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