Proceedings of International Conference on Hybrid and Organic Photovoltaics 2015 (HOPV15)
Publication date: 5th February 2015
Organic-inorganic hybrid perovskite materials, such as methylammonium (MA) lead iodide (CH3NH3PbI3), have received a revival of interest in recent years as novel light harvesters with a solar conversion efficiency rapidly approaching 20 % [1]. Although organo-halide lead perovskites have been discovered several decades ago [2], there are still questions remaining regarding the relation between the structural and the electronic (optical) properties of these materials [3]. In this work we used density-functional theory in combination with the nonequilibrium Green's function formalism in order to investigate the effect of the lattice structure on the electronic transport properties of mixed organic-inorganic perovskite. We consider two phases of the most commonly studied perovskite, CH3NH3PbI3 showing sizable differences in term of lattice parameters, octahedral deformations and MA orientations, namely the cubic and orthorhombic geometries. We show that the combined geometrical differences, lattice and internal octahedral reorganization, induce a considerable impact on the transport properties of the material: at zero biasing, the cubic phase has larger transmission for all considered electron energies, despite similar electronic density of states. At finite biasing, the transmission spectrum and the range of energy with finite transmission decrease considerably for both systems. We also investigated the effect of spin-orbit (SO) coupling which is known to be important in describing the electronic properties of lead-halide perovskites. We did not observe pronounced effect of SO coupling on the transmission spectrum, except the well accepted energy gap reduction.
[1] M. A. Green et al., Nature Photonics 8, 506 (2014). [2] D. Weber, Z. Naturforsch. B. 33, 1443 (1978). [3] T. Baikie et al., J. Mater. Chem. A 1, 5628 (2013).
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