biostudies-literatureYan HFundamental Research Funds for the Central UniversitiesNational Natural Science Foundation of China958-964https://www.ebi.ac.uk/biostudies/studies/S-EPMC9048232biostudies-literatureUnknown10(2)Cs2TiI y Br6-y is a potential light absorption material for all-inorganic lead free perovskite solar cells due to its suitable and tunable bandgap, high optical absorption coefficient and high environmental stability. However, solar cells fabricated based on Cs2TiI y Br6-y do not perform well, and the reasons for their low efficiency are still unclear. Herein, hot carrier relaxation processes in Cs2TiI y Br6-y (y = 0, 2 and 6) were investigated by a time-domain density functional theory combined with the non-adiabatic molecular dynamics method. It was found that the relaxation time of the hot carriers in Cs2TiI y BrRSC advancesHot carrier relaxation in Cs2TiI y Br6-y (y = 0, 2 and 6) by a time-domain ab initio study.PMC90482322015ZZD03913331222016JQ0111504107514021062015ZD0751372082Li XLi YWang BYan HLi MfalseHot carrier relaxation in Cs2TiI y Br6-y (y = 0, 2 and 6) by a time-domain ab initio study.Cs2TiI y Br6-y is a potential light absorption material for all-inorganic lead free perovskite solar cells due to its suitable and tunable bandgap, high optical absorption coefficient and high environmental stability. However, solar cells fabricated based on Cs2TiI y Br6-y do not perform well, and the reasons for their low efficiency are still unclear. Herein, hot carrier relaxation processes in Cs2TiI y Br6-y (y = 0, 2 and 6) were investigated by a time-domain density functional theory combined with the non-adiabatic molecular dynamics method. It was found that the relaxation time of the hot carriers in Cs2TiI y Br2020-01-01T00:00:00Z2020 Jan2025-04-19T12:58:37.231Z2024-10-15T19:15:53.14ZS-EPMC90482323549447810.1039/c9ra06731k