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Theoretical study elucidates deep surface structure of emerging perovskite material

New research by the CEST group reveals atomic and electronic structure of perovskite material for future photovoltaic applications
Graphic showing 2 phases of the perovskite material CsPbI3
Graphic taken from Seidu et al., J. Chem. Phys. 154, 074712 (2021)
A photo showing doctoral student Azimatu Seidu

The results of a new theoretical study into the surfaces of CsPbI3, an emerging perovskite material with potential for photovoltaic applications, highlights both the complexity of such surfaces and paves the way for future surface science and interface studies.

Cesium lead triiodide is an emerging all-inorganic perovskite material which has remarkable stability in ambient conditions. These properties make it particularly suitable for use in photovoltaic applications.

A recent article authored by Azimatu Seidu unravels the (001) surface of cesium lead triiodide (CsPbI3) using a first principles method. In particular, Seidu and co-workers investigated the atomic and electronic structure of the cubic (α) and orthorhombic (γ) phases of CsPbI3 surfaces. For both phases, Seidu studied surfaces with CsI- (CsI-T) and PbI2-terminations (PbI2-T) and found CsI-T to be more stable than PbI2-T.

In addition, the work explored surface reconstructions of CsI-T by adding and removing Cs, Pb, I, CsI, PbI and PbI2 units. Interestingly, adding or removing units of nonpolar CsI and PbI2 turned out the most stable.

These results now offer concrete guidance for growing favourable CsPbI3 surfaces for use in photovoltaics. Seidu now plans to combine her recent work and previous search on suitable coating materials for perovskites to model stable and robust perovskites for solar applications. The current research combines a machine learning based Bayesian optimization structural search (BOSS) and density functional theory (DFT) to obtain stable coating-perovskite interfaces. 

This article was published in the Journal of Chemical Physics (https://doi.org/10.1063/5.0035448).

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