DFT and k · p modelling of the phase transitions of lead and tin halide perovskites for photovoltaic cells

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Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications (2014, background): “Recently, Even et al.(28) reported on the electronic structure of the related CsSnI3 and CsPbI3 materials by SOC-DFT and SR-GW calculations, finding a 0.”
Charge carrier recombination channels in the low-temperature phase of organic-inorganic lead halide perovskite thin films (2014, background): “2 In order to substantiate the understanding of the underlying photophysics, studies with a scope beyond the conditions defined by a particular application can provide essential further contributions and help verify theoretical predictions from structural and band-structural calculations, which have”
Optical transitions in hybrid perovskite solar cells: Ellipsometry, density functional theory, and quantum efficiency analyses for CH3NH3PbI3 (2015, methodology): “Nevertheless, if this interaction is incorporated into the DFT calculation within PBE or the local density approximation (LDA), the Eg reduces significantly down to 0.5 eV [36, 38−41], and the agreement with the experimental result degrades seriously.”