Electronic properties of Pb-I deficient lead halide perovskites

Abstract

The electronic structure evolution of deficient halide perovskites with a general formula $(A,A^{\prime }{)}_{1+x}{M}_{1-x}{X}_{3-x}$ was investigated using the density functional theory. The focus is placed on characterization of changes in the band gap, band alignment, effective mass, and optical properties of deficient perovskites at various concentrations of defects. We uncover unusual electronic properties of the defect corresponding to a $M-X$ vacancy filled with an $A^{\prime }$ cation. This defect "repels" electrons and holes producing no trap states and, in moderate quantities ($x\le 0.1$), does not hinder charge transport properties of the material. This behavior is rationalized using a confinement model and provides an additional insight to the defect tolerance of halide perovskites.

arXiv comment20 pages, 8 figures, 2 tables

References in corpus (8)

• Direct Measurement of the Exciton Binding Energy and Effective Masses for Charge carriers in an Organic-Inorganic Tri-halide Perovskite
• Relativistic Solar Cells
• Absolute energy level positions in tin and lead based halide perovskites
• First-principles study on the electronic and optical properties of inorganic perovskite Rb1-xCsxPbI3 for solar cell applications
• Unfolding the band structure of disordered solids: from bound states to high-mobility Kane fermions
• Localization of electronic states in III-V semiconductor alloys: a comparative study
• Structural dynamics in hybrid halide perovskites: Bulk Rashba splitting, spin texture, and carrier localization
• Stacking defects in GaP nanowires: Electronic structure and optical properties

Cited by in corpus (2)

• Perturbation approach to ab initio effective mass calculations
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