Proceedings of nanoGe Fall Meeting 2018 (NFM18)
DOI: https://doi.org/10.29363/nanoge.nfm.2018.204
Publication date: 6th July 2018
Lead halide perovskites are promising materials for new generation photovoltaics, exceeding 22% of efficiency in solar cells devices.[1] The presence of native defects, however, can strongly affect their efficiency due to charge trapping processes which can limit the lifetime of the photogenerated charge carriers. In this work a state of the art Density Functional Theory (DFT) study of native defects in MAPbI3 and MAPbBr3 is presented, aimed to unveil the nature of deep charge traps in these materials and the associated defects chemistry. The technical aspects of the computational modelling of defects are illustrated, with particular emphasis on the role of theory in the accurate evaluation of defects properties. The role of spin-orbit and self interactions corrections are discussed, as well as the performance of different corrections schemes in the supercell approach.[2] Good practices and open issues in the technical modelling of defects in these materials are discussed. Thus, a global picture of the defects chemistry in these perovskites is provided by the analysis of the associated formation energies in different conditions of growth and of the thermodynamic ionization levels. Our discussion shows that the defects chemistry of these materials is intrinsically dominated by halide chemistry, that is at the heart of their high defects tolerance.[3]
References
[1] Wehrenfennig et al. Adv. Mater. 2014, 26, 1584-1589.
[2] Komsa et al. Phys. Rev. B 2012, 86, 045112.
[3] Meggiolaro et al. Energy Environ. Sci. 2018, 11, 702-713.
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