Ab-initio Calculations of Structure and Electronic Properties of the Ternary Halide perovskite CsSnBr3 in Its Three Phases: Comparative Study

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Ab-initio Calculations of Structure and Electronic Properties of the Ternary Halide perovskite CsSnBr3 in Its Three Phases: Comparative Study

March 20, 2021 Science and Technology 0

Perovskites have a lot of potential in optoelectronic devices that emit light, such as OLEDs and lasers. On the other hand, these perovskites may be used in a very unusual architecture: tandem cells. The idea behind these tandem cells is to link two types of absorbers in series to maximise solar spectrum absorption and thus increase cell efficiency: perovskites could help increase the collection of the UV portion of the solar spectrum. Many perovskite crystals (ABX3) have been discovered to have second order properties for NLO, and they go through phase transitions where they become slightly disordered versions of their initial crystals. At T = 19.1 and 26°C, the perovskite crystal CsSnBr3 goes through three phase transitions. With decreasing temperature, the crystal symmetry changes from rhombohedral to monoclinic to cubic, and this phase transition affects the structural properties and, as a result, the electronic and optical properties of this material. Our findings for the perovskite cubic structure have been compared to experimental values and other theoretical works, and they are in good agreement; however, our findings for the monoclinic structure are just a prediction. Because of the limited spacing between the valence (Br-4p5) and conduction (Sn-5p2) bands, which is measured at Eg = 0.5375 eV in the cubic structure, the electronic properties of this material reveal its semi-conductor nature. This gap energy is crucial in determining the material’s usage and yield in solar cells.

Author (s) Details

Karima Benyahia
Materials Science and Applications Laboratory. Faculty of Sciences, Belhadj Bouchaib University of Temouchent 46000, Algeria.

Samira Bouchikh
Materials Science and Applications Laboratory. Faculty of Sciences, Belhadj Bouchaib University of Temouchent 46000, Algeria and Faculty of Sciences, University of Abou-bekr Belkaid, 13000 Tlemcen, Algeria.

Mohamed El Amine Souyah
Materials Science and Applications Laboratory. Faculty of Sciences, Belhadj Bouchaib University of Temouchent 46000, Algeria and Djillali Liabes University, Sidi Bel Abbes, 22000, Algeria.

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