Theoretical study elucidates deep surface structure of emerging perovskite material
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 (伪) and orthorhombic (纬) 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 ().
Read more news
Samu Taulu develops next-generation brain imaging methods
Associate Professor of neurostimulation and neuroimaging Samu Taulu develops more precise methods for understanding the brain
EAA Best Paper and Presentation Award for Young Researchers for postdoctoral researcher Thomas Deppisch
The awarded work shows how speech can be made clearer in noisy environments while still preserving directional cues
Professor Hanna Maylett: 鈥淲ithout time spent together, a shared vision cannot emerge鈥
According to Hanna Maylett, associate professor of film directing, a director doesn鈥檛 need to know all the answers; rather, their role is to create a process through which those answers can be discovered together.