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Halogen Vacancy Migration at Surfaces of CsPbBr Perovskites: Insights from Density Functional Theory
Raisa-Ioana Biega, Linn Leppert
Migration of halogen vacancies is one of the primary sources of phase segregation and material degradation in lead-halide perovskites. Here we use first principles density function…
Chemically-Localized Resonant Excitons in Silver-Pnictogen Halide Double Perovskites
Raisa-Ioana Biega, Marina R. Filip, Linn Leppert +1
Halide double perovskites with alternating silver and pnictogen cations are an emerging family of photoabsorber materials with robust stability and band gaps in the visible range.…
Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent GW
Linn Leppert, Tonatiuh Rangel, Jeffrey B. Neaton
Halide perovskites constitute a chemically-diverse class of crystals with great promise as photovoltaic absorber materials, featuring band gaps between about 1 and 3.5 eV depending…