Berlin 2024 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 20: Data Driven Material Science: Big Data and Workflows III

MM 20.3: Talk

Tuesday, March 19, 2024, 10:45–11:00, C 243

Energetic and electronic properties of K-Sb and Na-Sb binary crystals from high-throughput ab initio calculations — •Richard Schier, Holger-Dietrich Saßnick, and Caterina Cocchi — Carl von Ossietzky Universität Oldenburg, Institut für Physik

The development of photocathode materials for the generation of ultra-bright electron beams is essential for optimizing the performance of synchrotrons and thus to open unprecedented opportunities to access the fundamental properties of materials. Alkali-based photocathode materials have come into the limelight as novel semiconducting materials for electron sources. However, due to the complexity of the growth process, they are still poorly characterized. Ab initio methods can contribute to fill this gap offering a tool to simulate them without the need for empirical parameters. In this work, we investigate K-Sb and Na-Sb binary crystals taking as an input structures available from computational databases. Adopting a high throughput workflow based on density functional theory, we evaluate the energetic stability of the scrutinized materials discarding unstable structures. For the remaining ones, we analyze the electronic properties focusing on the correlation between band-gaps and material composition. By calculating the band structure and atom-projected density of states, we gain further insights into the electronic properties of these systems. Our results provide an insight into the numerous intermediate phases that can form when growing alkali-based photocathodes and allow us to better understand the growth process.