Ab-initio Study of Structural and Electronic Properties of Perovskite Nanocrystals of the CsSn[Br1−xIx]3 Family

In this study, by means of quantum-chemical calculations within the framework of density functional theory, we considered a number of structural and electronic properties of nanocrystals of the CsSn[Br1−xIx]3 (systems CsSnBr3, CsSnBr2I, CsSnBrI2 and CsSnI3) 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 packages 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. © Authors retain all copyrights.