DFT-based study of the bulk tin mixed-halide CsSnI<inf>3-</inf><inf>x</inf>Br<inf>x</inf> perovskite

I. Ornelas-Cruz, A. Trejo, R. Oviedo-Roa, F. Salazar, E. Carvajal, A. Miranda, M. Cruz-Irisson

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© 2020 Elsevier B.V. Metal-halide perovskites compounds, such as CsSnX3 (X = halogen), have attracted a lot of attention as a photovoltaic material due to their astonishing optoelectronic properties, nevertheless, the improvement of its efficiency is still an issue. It has been observed that the mixing of halogens in the perovskite structure increases the compound stability. However, theoretical studies of the effects of this mixing are scarce; by understanding the most stable mixing positions it would be possible to enhance the stability of these structures, which in turn it would help to enhance the performance of a perovskite-based photovoltaic device. Thus, a Density Functional Theory study was performed on the CsSnI3-xBrx perovskite as a function of the bromine concentration (0 ≤ x ≤ 3). The distortions of the octahedral array and the energy gap of each system studied are highly dependent on the position of bromine atoms within the unit-cell. It was observed that stable compounds could be found at x = 0.5, 1.0, and 2.0 due to the strengthening of the metal-halogen bonds. These results could explain the literature-reported enhance of the performance, as a photovoltaic material, of CsSnI3-xBrx with respect to CsSnI3. Besides, non-covalent interactions between halogens and Cs atoms were found. Different energies attributed to such interactions were calculated and revealed that the off-centering of Cs atoms are driven by the countering effect of the I-(1−δ)-Sn-Br-(1+δ) polar bonds within CsSnI3-xBrx. These results give an insight of the properties of the CsSnI3-xBrx alloy and its stability which could be beneficial to the rising field of perovskite photovoltaics.
Original languageAmerican English
JournalComputational Materials Science
StatePublished - 1 Jun 2020

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