Surfaces and interfaces of novel perovskites and perovskitoids. – SURFIN

SURFaces and Interfaces of Novel perovskites and perovskitoids (SURFIN) aims at setting up an ab initio study of the structural and electronic properties of surfaces and interfaces, which are known to be critical for the performance of photo-active materials and the charge carrier transport across opto-electronic devices. To do so, SURFIN will fully fund and support a PhD candidate that will target beyond the simplest corner-sharing ABX3 lattice, and explore novel materials like double perovskites, vacancy ordered double perovskites, Ag/Bi double salts, as well as materials that will be conceived in parallel following the PI’s established materials design activity. He will employ large-scale DFT-based calculations from first-principles to optimize geometries, investigate the surface stability, favoured surface terminations, and possible reconstructions, as well as state-of-the-art electronic structure methods (hybrid functionals, GW approach) to overcome DFT limitations. The overarching objective of SURFIN is to explore the atomic-scale details of the structure at the surface of a series of newly discovered materials, and unveil the physical mechanisms that underlie the exhibited properties of interest, like the absolute position of the energy levels, level alignments across interfaces, and the formation of interfacial electrostatic dipoles. The selected properties can be directly linked to the identification of materials that are suitable for photo-catalysis (e.g. energy levels), and with the efficient carrier transport and blocking (e.g. level alignments). The successful completion of SURFIN, will lead to further understanding of the materials surface structure-property relationship, the development of a transferable methodology to investigate octahedrally co-ordinated compounds, as well as identifying interactions between the materials surfaces and prototypical extraction layers, which are critical for optimizing charge carrier transport in devices.