Structural and Electronic Properties of Hybrid Perovskites for High-Efficiency Thin-Film Photovoltaics from First-Principles

Abstract

The performance of perovskite solar cells recently exceeded 15% solar-to-electricity conversion efficiency for small-area devices. The fundamental properties of the active absorber layers, hybrid organic-inorganic perovskites formed from mixing metal and organic halides [\textit{e.g.} (NH${}_4$)PbI${}_3$ and (CH${}_3$NH${}_3$)PbI${}_3$], are largely unknown. The materials are semiconductors with direct band gaps at the boundary of the first Brillouin zone. The calculated dielectric response and band gaps show an orientation dependence, with a low barrier for rotation of the organic cations. Due to the electric dipole of the methylammonium cation, a photoferroic effect may be accessible, which could enhance carrier collection.

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• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces

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• Perspective: Theory and simulation of hybrid halide perovskites
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• Acoustic Phonon Lifetimes Limit Thermal Transport in Methylammonium Lead Iodide
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• Materials Discovery of Stable and Nontoxic Halide Perovskite Materials for High-Efficiency Solar Cells
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• Modulation of Point Defect Properties Near Surfaces in Metal Halide Perovskites
• Free-electron effects on optical absorption of hybrid perovskite CH${}_3$NH${}_3$PbI${}_3$ from first principles
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• Ultra-low thermal conductivity in organic-inorganic hybrid perovskite CH3NH3PbI3
• Electronic and gap properties of Sb and Bi based halide perovskites: An ab-initio study
• Caloric Effects in Methylammonium Lead Iodide from Molecular Dynamics Simulations
• Design Rules for Optimizing Quaternary Mixed-Metal Chalcohalides
• Theoretical investigation of the role of the organic cation in methylammonium lead iodide perovskite
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