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. 2023 May 30;13(23):16012–16022. doi: 10.1039/d3ra02566g

The calculated band gap in comparison with the available experimental and theoretical data, effective masses of conductive electron Inline graphic and hole Inline graphic and reduced effective mass Inline graphic in the unit of free electron mass (me), static dielectric constant (εs), and exciton properties including exciton binding energy (Eb) and exciton radius Inline graphic for HDPs Cs2AgBX6 (B = In, Sb; X = F, Cl, Br, I). The values in the brackets indicate the previous data.

Compound E g (eV) Effective mass ε s Exciton property
graphic file with name d3ra02566g-t9.jpg graphic file with name d3ra02566g-t10.jpg graphic file with name d3ra02566g-t11.jpg E b (meV) Inline graphic (nm)
Cs2AgInF6 4.74 0.409 1.332 0.313 2.170 904 0.367
Cs2AgInCl6 3.02 (3.3a) 0.272 (0.29a) 0.520 (0.28a) 0.178 2.760 319 0.819
Cs2AgInBr6 1.78 (1.5b) 0.161 0.381 0.113 3.750 110 1.750
Cs2AgInI6 0.06 0.106 0.297 0.078 7.321 20 4.958
Cs2AgSbF6 4.94 0.588 0.760 0.332 2.119 1005 0.338
Cs2AgSbCl6 3.32 (3.43c) 0.354 0.429 0.194 2.639 (4.77c) 379 (434c) 0.719 (0.56c)
Cs2AgSbBr6 2.30 (2.74c) 0.269 0.373 0.156 3.345 (5.96c) 190 (247c) 1.132 (0.76c)
Cs2AgSbI6 1.40 0.194 0.325 0.121 4.634 77 2.020
a

Experiment and PBE0 calculation.51

b

Experiment.68

c

GW calculation.30