Abstract:This research employs the first principles computation to simulate the chlorine (Cl) doping effect with different proportion (x value) on the photovoltaic and thermoelectric properties of bulk mixed halide methyl-ammonium lead perovskites (MAPbI3-xClx). In the study, the density functional theory (DFT) and Boltzmann transport equation (BTE) are applied to calculate the optical band gaps, electrical conductivity , carrier thermal conductivity , and Seebeck coefficient S. The density functional perturbation theo… Show more
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