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

17 Scopus citations


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
Issue number8
StatePublished - Aug 2022

Bibliographical note

Funding Information:
This work was supported by the National Natural Science Foundation of China (NSFC) under grants nos. 12174060, 11991060, 12088101 and U1930402, Shanghai Academic/Technology Research Leader (19XD1421300), the Program for Professor of Special Appointment (Eastern Scholar TP2019019), the National Key Research and Development Program of China (2019YFE0118100), the State Key Laboratory of ASIC & System (2021MS006) and the Young Scientist Project of MOE Innovation Platform. X.G. was supported by the NSFC under grant no. 12188101.

Publisher Copyright:
© 2022, The Author(s), under exclusive licence to Springer Nature America, Inc.


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