Publication date: 1st July 2014
Mesoscopic solar cells based on organic-inorganic metal halide perovskites have shown great progress reaching nearly 18% certified efficiency (NREL), showing the fastest growth among solution-processed photovoltaic technologies to date. Methylammonium lead-iodide is at the center of these developments as the key material in perovskite solar cells exhibiting an optimum combination of electronic and optical properties: a direct band gap of 1.5 eV [1,2] and relatively high electron and hole mobilities [3,4]. In this context, the target of 20% efficiency for these solar cells appears to be within reach. The electronic properties of this class of materials are highly dependent on the structural properties of the perovskite lattice. We analyze this dependence in a systematic computational study within the local density approximation (LDA) to density functional theory (DFT). We show that the structural features may be manipulated by changing the cationic components at the center of the inorganic cuboctahedral cavity and develop a tight binding model to rationalize these trends.
[1] Stoumpos, C. C. et al., Inorg. Chem. 52,9019 (2013)
[2] Baikie, T. et. al., J. Mater. Chem. A, 1, 5628 (2013)
[3] Stranks, S. D. et al, Science, 342, 341 (2013)
[4] Wehrenfennig, C. et al., Adv. Mater (2013)
[5] Xing, G. et al., Science, 342, 344 (2013)
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