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Understanding the Effect of Mn Doping in CsPbBr3 Using Ab-Initio Method With Experimental Validation

Materials such as perovskites that have a widebandgap emerge as a potential candidate for the next-generation optical and photovoltaic devices. But these interesting widebandgap semiconducting materials have not been investigated theoretically in a notable amount to date. Here, computer-based experiments have been performed to describe various fascinating behavior of nanoparticles (NPs) such as structural, electronic, and photophysical based on CsPbBr3 and Mn-doped CsPbBr3 inorganic perovskites. The outcomes give a deep understanding of the role of introducing Manganese (Mn) as dopant on the various fascinating behavior of CsPbBr3 NPs. After relaxing the crystal structure, a decrement in the lattice constant from 5.743 to 5.674 Å has been observed after introducing Mn as a dopant in host CsPbBr3 NPs, which is in very good matching with the evaluated results from high-resolution transmission electron microscopy pictures (5.731–5.684 Å) and X-ray diffraction plot (5.712–5.652 Å). The photophysical behavior such as dielectric constant spectrum and absorption coefficient spectrum show the Blueshift phenomena due to the incorporation of Mn in host CsPbBr3 NPs. Further, the projected electronic density of states has been evaluated to understand the contribution of atoms and their orbitals to the top of the valence band and bottom of the conduction band for both host and doped CsPbBr3 NPs. This theoretical study based on DFT along with experimental results and analysis opens a new path to investigate this type of material and to tune their fascinating behavior through doping.