Effective lifetime of non-equilibrium carriers in semiconductors from non-adiabatic molecular dynamics simulations

Shanshan Wang, Menglin Huang, Yu Ning Wu, Weibin Chu, Jin Zhao, Aron Walsh, Xin Gao Gong, Su Huai Wei, Shiyou Chen

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

The lifetimes of non-equilibrium charge carriers in semiconductors calculated using non-adiabatic molecular dynamics often differ from experimental results by orders of magnitude. By revisiting the definition of carrier lifetime, we report a systematic procedure for calculating the effective carrier lifetime in semiconductor crystals under realistic conditions. The consideration of all recombination mechanisms and the use of appropriate carrier and defect densities are crucial to bridging the gap between modeling and measurements. Our calculated effective carrier lifetime of CH3NH3PbI3 agrees with experiments, and is limited by band-to-band radiative recombination and Shockley–Read–Hall defect-assisted non-radiative recombination, whereas the band-to-band non-radiative recombination is found to be negligible. The procedure is further validated by application to the compound semiconductors CdTe and GaAs, and thus can be applied in carrier lifetime simulations in other material systems.

Original languageEnglish
Pages (from-to)486-493
Number of pages8
JournalNature Computational Science
Volume2
Issue number8
DOIs
StatePublished - Aug 2022

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