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Theoretical insights into multibandgap hybrid perovskites for photovoltaic applications

Abstract : This paper reviews some of the recent theoretical investigations on the Rashba Dresselhaus spin effects and dielectric properties of CH 3 NH 3 PbI 3 hybrid perovskites and CsPbI 3 all-inorganic perovskites using Density functional theory. The spin vectors rotate in the non-centrosymmetric P4mm tetragonal phase, respectively clockwise and counterclockwise, in a manner that is characteristic of a pure Rashba effect. The high frequency dielectric constants ε ∞ of MAPbI 3 and CsPbI 3 are similar as anticipated, since large differences are only expected at very low frequency where additional contributions from molecular reorientations show off for the hybrid compounds. A first simulation of a perovskite on silicon tandem cell, including a tunnel junction, is also investigated. Effect of halogen substitution (I/Br) is inspected, revealing limitations for short-circuit current and open-circuit voltage electrical characteristics.
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01417661
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Jacky Even, Daniel Sapori, Laurent Pedesseau, Alain Rolland, Mikael Kepenekian, et al.. Theoretical insights into multibandgap hybrid perovskites for photovoltaic applications. Proceedings of SPIE, the International Society for Optical Engineering, SPIE, The International Society for Optical Engineering, 2015, Carbon Nanotubes, Graphene, and Emerging 2D Materials for Electronic and Photonic Devices VIII, 9552, pp.95520Z. ⟨10.1117/12.2191953⟩. ⟨hal-01417661⟩

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