Theoretical and Experimental Investigation of Mixed Pb–In Halide Perovskites

Hybrid halide perovskites have been supposed to be a versatile class of visible light absorbers because of their high absorption coefficient, long charge carrier lifetime, and diffusion length. However, little is known about their charge transport mechanism and analysis of microstructure. Herein, we systematically investigate the structural, electronic, and optical properties of the mixed Pb–In halide perovskites based on the first-principles calculation using density functional theory in detail. Furthermore, we verify that In ions play an important role in thin-film crystallization and quality. Our calculated results reveal that the mixed Pb–In halide perovskites exhibit excellent electronic properties because of the impurity bands induced by the In dopant, and the doped perovskite phase can be stabilized by Cl incorporation as revealed by the lower formation energy. More interestingly, it is unexpected that the peak intensities of mixed Pb–In halide perovskites are stronger in the UV region, and their absorption edges have blue-shift behavior. Consequently, our findings reveal that the mixed Pb–In halide perovskites have enormous potential application in various optoelectronic devices and provide a reference for exploring the properties of the perovskite materials