Theoretical study of the influence of doped niobium on the electronic properties of CsPbBr3

In the family of inorganic perovskite solar cells (PSCs), CsPbBr3 has attracted widespread attention due to its excellent stability under high humidity and high temperature conditions. However, power conversion efficiency (PCE) improvement of CsPbBr3-based PSCs is markedly limited by the large optical absorption loss coming from the wide band gap and serious charge recombination at interfaces and/or within the perovskite film. In this work, using density functional theory calculations, we systemically studied the electronic properties of niobium (Nb)-doped CsPbBr3 with different concentration ratios. As a result, it is found that doped CsPbBr3 compounds are metallic at high Nb doping concentration but semiconducting at low Nb doping concentration. The calculated electronic density of states shows that the conduction band is predominantly constructed of doped Nb. These characteristics make them very suitable for solar cell and energy storage applications.