Automated analysis of surface facets: the example of cesium telluride

Abstract

AbstractHigh-throughput screening combined with ab initio calculations is a powerful tool to explore technologically relevant materials characterized by complex configurational spaces. Despite the impressive developments achieved in this field in the last few years, most studies still focus on bulk materials, although the relevant processes for energy conversion, production, and storage occur on surfaces. Herein, we present an automatized computational scheme that is capable of calculating surface properties in inorganic crystals from first principles in a high-throughput fashion. After introducing the method and its implementation, we showcase its applicability, focusing on four polymorphs of Cs2Te, an established photocathode material for particle accelerators, considering slabs with low Miller indices and different terminations. This analysis gives insight into how the surface composition, accessible through the proposed high-throughput screening method, impacts the electronic properties and, ultimately, the photoemission performance. The developed scheme offers new opportunities for automated computational studies beyond bulk materials.