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Calculating effective carrier lifetimes in semiconductor crystals under realistic conditions

A systematic procedure is reported for calculating effective carrier lifetimes in semiconductor crystals from first-principles calculations. Consideration of three major recombination mechanisms and the use of realistic carrier and defect densities is key in resolving the discrepancy between experimental measurements and lifetimes calculated from nonadiabatic molecular dynamics simulations.

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Fig. 1: Calculated density and lifetime of non-equilibrium carriers in CH3NH3PbI3 under light illumination.


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This is a summary of: Wang, S. et al. Effective lifetime of non-equilibrium carriers in semiconductors from non-adiabatic molecular dynamics simulations. Nat. Comput. Sci. (2022).

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Calculating effective carrier lifetimes in semiconductor crystals under realistic conditions. Nat Comput Sci 2, 563–564 (2022).

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