Influence of Iodine Doping on the Structural and Electronic Properties of CsSnBr3
Dilshod Nematov
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.