Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV16)
Publication date: 28th March 2016
Lead halide perovskites recently emerged as promising materials for efficient solar cell devices and are presently considered the next big thing in photovoltaics [1]. However, the environmental and legislation concerns regarding lead toxicity have directed part of the ongoing research to lead replacement with other metals. Regarding the classical Goldsmith rules for element exchange and additional quantum mechanical considerations [2] we have recently suggested a series of Alkaline earth [3] and Lanthanide metals for the lead exchange in the tetragonal phase of lead halide perovskite. Scalar relativistic DFT calculations predict the existence of stable new compounds where the band gaps, electron and hole effective masses, and the position of energy levels are analyzed and guide the potential use as light absorbers or epitaxial charge selective layers. The latter is promising since the new compounds have almost identical lattice constants as the prototypical methyl ammonium lead iodide (MaPbI3) perovskite while showing a large difference in the effective masses for the electrons and holes. Their different positions in the CB energy can further be utilized in a charge selective application. The role of the metal cation size, electronegativity and the work function of the metal for the properties of the related perovskite are analyzed. Experimental efforts to fabricate the corresponding films and the remarks about their synthesis are also briefly discussed [2,3]. The new compounds can play a role in future photovoltaics as colorful light absorbers, charge selective layers as well as in tandem configuration together with MAPbI3 based devices.
References
[1] M. Gratzel, Nature Materials 2014, 13, 838.
[2] J. Jacobsson, M. Pazoki et al , JPCC 2015, 119, 25673.
[3] M. Pazoki et al , PRB 2016, under revision.
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