Electronic Properties of the CsPb\({}_{1-x}\)Mn\({}_{x}\)Cl\({}_{3}\) Solid Solution with the Perovskite Structure

Abstract

Within the framework of the DFT and DFT \(+\) U methods, the electronic structure and density of states of solid solutions CsPb\({}_{1-x}\)Mn\({}_{x}\)Cl\({}_{3}\) with the perovskite structure (\(x=0\), 0.125, 0.25) were calculated. The crystals were characterised as direct bandgap dielectrics. With an increase in the manganese concentration in the compound (\(x\)), the following trends were revealed: a decrease in the perovskite lattice constant, an increase in the bandgap of the solid solution, and also an enhancement of the influence of Mn states on the formation of the valence-band top and the conduction-band bottom. The Mn 3\(d\) states form defect subbands, forming an additional emission channel for the recombination of excited carriers. The calculation results agree with the experimental data from the literature.