Abstract
Hybrid perovskite materials have attracted a lot of attention, owing to their remarkable properties in different application fields. Yet, they represent some drawbacks, such as their high degradation which influences its performances. In this work, based on the density functional theory, we study the doping of the CH3NH3PbI3 by bromine (Br), we reveal that Br’ site improves the electrical conductivity of CH3NH3PbI3, and shows a higher absorption coefficient which covers almost the entire visible spectrum. The doping in Br’ site also improves the stability of the CH3NH3PbI3 structure by the presence of small imaginary acoustic phonon modes. In order to study the degradation mechanism of CH3NH3PbI3, oxygen (O) inter-site was used. Results demonstrated that oxygen (O) inter-site in the CH3NH3PbI3 system tends to make a strong interaction with iodine (I), lead (Pb), and hydrogen (H) which causes the displacement of inorganic element towards the organic plan. In the case of the doping by bromine (Br), the system showed less displacement of elements, and the O–Br bond is found to be unfavorable.
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