Regensburg 2025 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 32: Transport in Materials: Diffusion, Charge or Heat Conduction

MM 32.7: Talk

Thursday, March 20, 2025, 16:45–17:00, H22

Structural and electronic impact of defective sites and their effects on the thermoelectric properties of scandium nitride thin films — •Luigi Cigarini, Urszula Danuta Wdowik, and Dominik Legut — IT4Innovations, VŠB Technical University of Ostrava, 17. listopadu 2172/15, 708 00 Ostrava-Poruba, Czech Republic

The Landauer model provides a theoretical tool to understand the electronic transport mechanisms that deeply govern at the atomic scale the thermoelectric conversion of interesting materials. Transition metals nitrides are currently studied for potential applications in energy conversion. Modeling the effects on electronic transport that result from the electronic and structural modifications produced by oxygen impurities and spatial vacancies in scandium nitride (ScN), we propose a theoretical interpretation for new experimental results revealing a strong dependence of the thermoelectric properties of ScN thin films on procedural changes during their fabrication. We find that the thermoelectric properties of ScN are actually decisively determined by the structural and electronic factors caused by the presence of these defects or impurities. Evaluating to what extent these material's overall properties are influenced by these features necessarily requires a theoretical approach. This is particularly true as the presence of oxygen, which proves to be a decisive factor, is extremely difficult to control in standard fabrication processes and experimental conditions. The results presented in this contribution demonstrate the potential of this theoretical approach in studying the thermoelectric properties of these materials uncovering future strategies for improvement.

Keywords: Thermoelectric; Landauer; NEGF; scandium nitride; defect