Dresden 2026 – wissenschaftliches Programm
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DS: Fachverband Dünne Schichten
DS 7: Thermoelectric and Phase Change Materials
DS 7.2: Vortrag
Dienstag, 10. März 2026, 10:15–10:30, REC/B214
Thermoelectric power factors of defective scandium nitride nanostructures from first principles — •Luigi Cigarini1, Urszula D. Wdowik1, and Dominik Legut1,2 — 1IT4Innovations, VŠB Technical University of Ostrava, Czech Republic — 2Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University, Prague, Czech Republic
In scandium nitride (ScN), structural defects and chemical impurities strongly affect thermoelectricity (TE), although transport mechanisms remain unclear [1-3]. Reported electronic transport in ScN thin films shows large variability, and strategies to enhance TE efficiency often yield conflicting results [4,5]. Here, using the Landauer approach, we analyze how different types of imperfections affect electronic transport in ScN lattice. Defects are classified according to their symmetry (isolated, multiple contiguous, involving stacking mismatches) and chemical nature (oxygen impurities, nitrogen-site vacancies). Our theoretical results identify two dominant defect classes with opposing effects on TE performance: (i) contiguous nitrogen vacancies, which enhance el. conductivity but reduce the magnitude of the Seebeck coeff. (S), and (ii) oxygen substitutions coupled with nearby stacking mismatches, which increase the magnitude of S while hindering el. conductivity. In this way, we propose a rationale that relates part of the experimental variability to its microscopic origin [6]. [1] Phys. Rev. Mater. 3, 020301 (2019), [2] J. Mater. Chem. C 4, 3905 (2016), [3] Phys. Rev. B 86, 195140 (2012), [4] J. Appl. Phys. 113, 153704 (2013), [5] Appl. Surf. Sci. Adv. 25, 100674 (2025), [6] Preprint: arXiv:2509.14762.
Keywords: scandium nitride; defects; Landauer; Density Functional Theory; thermoelectricity