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AUTHOR(S): Dilshod Nematov
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TITLE Influence of Iodine Doping on the Structural and Electronic Properties of CsSnBr3 |
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ABSTRACT In this work, by means of quantum-chemical calculations within the framework of density functional theory, the considered several structural and electronic properties of nanocrystals of the CsSnBr3−xIx (0≤x≤3) and discussed the effect of iodine concentration on the geometry and electronic properties of these materials. The exchange-correlation effects of electrons were taken into account by the LDA, GGA, and the modified Becke-Jones exchange-correlation potential (mBJ). The results obtained in the framework of the DFT-mBJ and the Wien2k package are in good agreement with the data from experimental measurements and open up the possibility of accurately predicting a number of fundamental properties of perovskite-like complex structures and the development of new materials. |
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KEYWORDS density functional theory; band gap; electronic structure; perovskite; Wien2k package |
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Cite this paper Dilshod Nematov. (2022) Influence of Iodine Doping on the Structural and Electronic Properties of CsSnBr3. International Journal of Applied Physics, 7, 36-47 |
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