prospects of Metal exchange in lead halide perovskite materials


SNIC 2016/5-57


SNAC Small

Principal Investigator:

Meysam Pazoki


Uppsala universitet

Start Date:


End Date:


Primary Classification:

10404: Oorganisk kemi




Lead perovskite solar cell materials has been emerged as a new class of solar cells with many interesting benefits such as high efficiency, low cost and solution processed fabrication method. After 4 years of their emergence, They are competing with 20 years old solar cell technologies such as CdTe and CIGS. One of very important topics that is investigated so far is the lead exchange by which the toxic lead would be exchanged by an environmentally friendly metal. Here in this work that is a part of Chemistry master thesis by Andreas Röckert, we investigate and predict new lead free halide perovskite solar cell materials by DFT calculation using Quantum espresso package. In continuation of our previously published works [1-3] and regarding the classical Gold's Schmidt rules, the new metal Halide perovskites have been chosen and would be studied for solar cell applications. The outcomes of the work would be ''predicting the new compounds for solar cell applications'' and '' investigation of physical properties of the perovskite material based on the basic properties of the metal such as work function, electronegativity and cationic size''. [1] Pazoki et al, Phys. Rev. B 93, 144105 [2] Jacobsson, Pazoki, et al, J. Phys. Chem. C, 2015, 119 (46), pp 25673–25683 [3] PAzoki et al,J.Phys.Chem.C 2017, DOI:10.1021/acs.jpcc.6b11745