Investigations on the photoelectric properties of the Mn doped inorganic CsSnCl3 perovskite

Abstract

Mn dopant significantly improves the photoluminescent performance of CsSnCl3. To find the exact interactions induced by Mn dopant into the CsSnCl3 crystal, we studied the geometric, electronic and excitonic properties for these systems. We found an increased formation energy of the VSn defect, which promoting the stability and the luminescence properties of CsSnCl3 accordingly. Via analyses from the crystal field theory and the COHP calculations, we revealed that the transition of the 3d orbital of Mn2+ ion from 4T1→6A1 plays a crucial role in enhancing the luminescence of CsSnCl3. Also, we show that with the introduction of Mn dopant, the exciton binding energy increases, generating the more tight bounding interactions between the electron and hole pairs which results in the higher luminescence efficiency. Therefore, our results show that Mn doping indeed enhances the photoluminescence properties of CsSnCl3 and facilitates its application in the field of light-emitting devices.