Thermoelectric efficiency enhancement in ScN-based multilayers by Nb diffusion-driven doping

IF 8.7 Q1 CHEMISTRY, PHYSICAL

Applied Surface Science Advances Pub Date : 2025-08-21 DOI:10.1016/j.apsadv.2025.100821

Joris More-Chevalier , Urszula D. Wdowik , Jiří Martan , Xavier Portier , Stanislav Cichoň , Esther de Prado , Petr Levinský , Ladislav Fekete , Jan Pokorný , Dejan Prokop , Petr Hruška , Markéta Jarošová , Jan Kejzlar , Dominik Legut , Michal Novotný , Ján Lančok

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Abstract

The thermoelectric properties of ScN/Sc_1-xNb_xN multilayers deposited on MgO (001) substrates were studied using a combined experimental and theoretical approach based on density functional theory. Four ScN/Sc_1-xNb_xN multilayers with varying doped layer thicknesses were produced, resulting in an overall Nb atomic percentage in the samples of 0.4 %, 1.2 %, 1.8 %, and 4.8 %, respectively. Structural characterization confirmed the epitaxial growth of multilayers with sharp interfaces. Raman spectroscopy revealed a redshift of optical phonon modes with increasing Nb concentration. Temperature-dependent Raman measurements showed an irregular shift in transverse optical (TO) modes, while longitudinal optical (LO) modes experienced a blueshift, indicating complex phonon dynamics influenced by temperature and multilayer structure. Thermoelectric measurements indicated an increase in the Seebeck coefficient and a decrease in thermal conductivity with Nb-doped ScN interlayers. The figure of merit (ZT) potentially increased to over 0.3. This improvement highlights the potential of this approach for enhancing the thermoelectric performance of scandium nitride.

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铌扩散驱动掺杂提高scn基多层膜热电效率

基于密度泛函理论，采用实验与理论相结合的方法研究了MgO（001）衬底上沉积的ScN/Sc1-xNbxN多层膜的热电性能。制备了4种不同掺杂层厚度的ScN/Sc1-xNbxN多层膜，样品中Nb的总原子率分别为0.4%、1.2%、1.8%和4.8%。结构表征证实了具有尖锐界面的多层膜的外延生长。拉曼光谱显示，随着铌浓度的增加，光学声子模式发生了红移。温度相关的拉曼测量结果显示，横向光学（TO）模式发生不规则位移，而纵向光学（LO）模式发生蓝移，表明受温度和多层结构影响的复杂声子动力学。热电测量表明，掺nb的ScN中间层增加了塞贝克系数，降低了导热系数。价值值（ZT）可能会增加到0.3以上。这一改进突出了这种方法在提高氮化钪热电性能方面的潜力。

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