📝 SummarXiv

Abstract

Transition-metal nitrides (TMNs) are currently being studied for potential applications in energy conversion. In this work, we used the Landauer approach to relate the various effects contributing to the thermoelectric efficiency of scandium nitride (ScN) to their microscopic origins. We model the impact of electronic and structural modifications induced by oxygen impurities and spatial vacancies on electronic transport in ScN nanostructures. Taking advantage of the results of our calculations, we propose a theoretical interpretation of recent experimental results revealing a strong dependence of the thermoelectric properties of ScN thin films on procedural variations during fabrication. The thermoelectric properties of ScN are decisively influenced by structural and electronic factors arising from defects or impurities. Our findings highlight the potential of this theoretical approach in studying thermoelectricity and uncovering future strategies to improve thermoelectric efficiency.