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CsPbI 2 Br and its derivatives are promising light harvesters for all-inorganic perovskite photovoltaic devices, whereas the effects of doping on local lattice structures and electronic properties of CsPbI 2 Br remain unclear. Here the structural distortion and the electronic properties changes of CsPbI 2 Br caused by the interstitial alkali-metal K and transition-metal Mn dopants were investigated from first-principles calculations. The bond lengths, bond angles, distortion magnitude and volume of both PbI 4 Br 2  octahedrons and dopant-occupied octahedral interstices, as well as density of states and crystal orbital Hamilton population were provided. We found that both the PbI 4 Br 2  octahedrons neighboring to Mn atom and the Mn-occupied octahedral interstice undergo a more significant structural distortion than those in the K-doped CsPbI 2 Br. Contrary to the exothermic K-doping, the endothermic Mn-doping reduces the volume of Mn-occupied octahedral interstice by shrinking Mn-Br-I atomic plane and elongating Cs-Cs interatomic distance. The interstitial K-doping has little effect on the position and orbital component of valance band (VB) maximum and conduction band (CB) minimum of CsPbI 2 Br, while the interstitial Mn-doping can not only shift up the VB edge by 0.41 eV but also introduce new unoccupied gap states (Mn-3 d  states) at the CB edge.

Interstitial doping of K and Mn induced structural distortion and electronic properties changes in all‐inorganic CsPbI2Br perovskite

Interstitial doping of K and Mn induced structural distortion and electronic properties changes in all‐inorganic CsPbI₂Br perovskite