Tuning the Morphological, Photophysical, and Electronic Properties of CsPb(Cl/Br)3 by Impurity Doping for Optoelectronic Applications: A Theoretical and Experimental Study

Nowadays, the inorganic cesium-based lead trihalide mixed perovskites quantum dots (QDs) are emerging as a promising candidate in display technology, light-emitting diodes, and solar cells. But theoretically, the properties of these mixed halide perovskites have not been investigated to a large extent for their novel application in various domains like optoelectronics and photonics. In this article, we have tuned the structural, photophysical, and electronic properties of CsPb(Cl/Br)
₃
by Mn doping, exploiting density functional theory (DFT) and lab experiments. Theoretically, after performing optimization in geometry, an increment in the lattice constant value has been observed by doping Mn in CsPb(Cl/Br)
₃
QDs from 5.592 to 5.624 Å. These outputs are in accordance with the experimentally evaluated lattice constant values from X-ray diffraction peaks (5.580-5.605 Å) and images of high-resolution transmission electron microscopy (5.581-5.629 Å). Also, a decrement in the bandgap (3.105-2.943 eV) of Mn-doped CsPb(Cl/Br)
₃
QDs has been observed, which is consistent with the results obtained from the Tauc plot (3.1-2.9 eV). Redshift behavior has been observed from the absorption coefficient and dielectric spectrum due to the introduction of Mn as dopant impurity in the host CsPb(Cl/Br)
₃
QDs. This ab initio study with experimental investigation provides a new path to explore and tailor the various fascinating properties of these types of materials.