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This paper presents first principles Density Functional Theory hybrid functional calculations of the atomic and electronic structure of perfect CsPbI 3 , CsPbBr 3  and CsPbCl 3  crystals, as well as defective CsPbI 3  and CsPbBr 3  crystals.

First-principles comparative study of perfect and defective CsPbX3 (X = Br, I) crystals

First-principles comparative study of perfect and defective CsPbX₃ (X = Br, I) crystals