Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume -, Issue -, Pages -Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.2c08071
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A variety of halide perovskites doped with ns2 ions have been studied. First-principles calculations were performed on Cs2SnCl6 and Cs2HfCl6 to explore self-trapped excitons, defects, and luminescent centers. The results provide a consistent understanding of the experimental phenomena and reveal differences between Cs2SnCl6 and Cs2(Hf/Zr)Cl6, which can benefit the design and optimization of metal halide perovskites.
A great variety of halide perovskites doped with ns2 ions have been explored for optical functional materials, and a couple of different phenomenological models have been proposed to interpret their luminescence. First-principles calculations are carried out for Cs2SnCl6 and Cs2HfCl6 to explore self-trapped excitons, potentially important intrinsic and extrinsic defects, and different defect-related luminescent centers. A uniform picture of competing processes consistent with a previous study on Cs2ZrCl6 is obtained to interpret the experimental phenomena. Remarkable differences in details between Cs2SnCl6 and Cs2(Hf/Zr)Cl6 are also revealed: the high-symmetry self-trapped exciton not stable in Cs2(Hf/Zr)Cl6 is predicted to be stable in Cs2SnCl6, and the activation energy of the high-symmetry Sb3+ at the M site of Cs2MCl6 is much smaller for M = Sn than Hf/Zr. The elucidation of the defects and transition mechanisms with first-principles calculations will benefit the design and optimization of metal halide perovskites with ns2 ion doping.
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