Halide perovskites from first principles: from fundamental optoelectronic properties to the impact of structural and chemical heterogeneity
Marina R Filip,
Linn Leppert
Abstract:Organic-inorganic metal-halide perovskite semiconductors have outstanding and widely tunable optoelectronic properties suited for a broad variety of applications. First-principles numerical modelling techniques are playing a key role in unravelling structure-property relationships of this structurally and chemically diverse family of materials, and for predicting new materials and properties. Herein we review first-principles calculations of the photophysics of halide perovskites with a focus on the band struc… Show more
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