Proceedings of Perovskite Thin Film Photovoltaics (ABXPV16)
Publication date: 14th December 2015
We have performed geometry optimizations of the different perovskite systems at the DFT level of theory using van der Waals-corrected exchange-correlation functionals (GGA-D3). A cubic lattice with uniform dipole orientations was assumed to perform the geometry optimization conserving the shape of the lattice. We have subsequently calculated the electronic structure of different super-cells containing 2-4 unit cells. Our study shows that the total energy as well as the value of the band gaps varies significantly with the precise orientation of the dipoles within the super cell. As a consequence calculations relying on uniform orientation of dipoles may incorrectly estimate the value of the band gaps of these promising materials.The orientation of the dipoles also has an effect on the charge density of valence and conduction bands.
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