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In this work, an anion-alloying strategy using chloride substitution is used to improve the gamma response performance of cutting-edge Cs 2 LiLaBr 6 :Ce single crystal scintillators. Single crystals of Cs 2 LiLa(Br , Cl) 6 :Ce (CLLBC:Ce) with a size of Ф12 mm × 50 mm were successfully grown by the Bridgman method. The effects of chloride substitution amount on crystal structure, band structure, luminescence properties and the scintillation properties were systematically investigated. The light yield and energy resolution of CLLB:Ce were enhanced as the increase of Cl− content. The highest light yield and optimal energy resolution were achieved on the Cs 2 LiLaBr 4 Cl 2 :Ce, about 86% of the commercial LaBr 3 :Ce single crystal and 4.1% at 662 keV. On a basis of the results of first-principle calculation and pure optical method, the band structures of Cs 2 LiLa(Br,Cl):Ce were constructed, indicating a tendency of band-gap to increase as the Cl− content increases. The origin of light yield improvement was also proposed. • The strategy of chloride substitution is used to improve the performance of Cs 2 LiLaBr 6 :Ce single crystal scintillators. • The results of first-principle calculation and pure optical method indicate that the band-gap becomes bigger as the Cl− content increases. • Cs 2 LiLaBr 4 Cl 2 :Ce shows the highest light yield and optimal energy resolution, about 86% of the commercial LaBr 3 :Ce single crystal and 4.1% at 662 keV. • The origin of light yield improvement was also proposed. [ABSTRACT FROM AUTHOR]