Effect of disorder on transport properties in a tight-binding model for lead halide perovskites

Abstract

The hybrid organic-inorganic lead halide perovskite materials have emerged as remarkable materials for photovoltaic applications. Their strengths include good electric transport properties in spite of the disorder inherent in them. Motivated by this observation, we analyze the effects of disorder on the energy eigenstates of a tight-binding model of these materials. In particular, we analyze the spatial extension of the energy eigenstates, which is quantified by the inverse participation ratio. This parameter exhibits a tendency, and possibly a phase transition, to localization as the on-site energy disorder strength is increased. However, we argue that the disorder in the lead halide perovskites corresponds to a point in the regime of highly delocalized states. Our results also suggest that the electronic states of mixed-halide materials tend to be more localized than those of pure materials, which suggests a weaker tendency to form extended bonding states in the mixed-halide materials and is therefore not favourable for halide mixing.

24 pages (preprint), 11 figures

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Cited by in corpus (4)

• How Lattice and Charge Fluctuations Control Carrier Dynamics in Halide Perovskites
• Tight-binding description of inorganic lead halide perovskites in cubic phase
• Thermal fluctuations and carrier localization induced by dynamic disorder in MAPbI3 described by a first-principles based tight-binding model
• Domain boundaries in Luttinger-Tisza ordered dipole lattices