Structural stability of diffusion barriers in thermoelectric SbTe: From first-principles calculations to experimental results

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• 作者：Hsiao-Hsuan Hsu ; Chun-Hu Cheng ; Shan-Haw Chiou ; Chiung-Hui Huang ; Chia-Mei Liu ; Yu-Li Lin ; Wen-Hsuan Chao ; Ping-Hsing Yang ; Chun-Yen Chang ; Chin-Pao Cheng
• 关键词：Thermoelectric device ; Diffusion barrier ; SbTe ; First-principles calculations
• 刊名：Journal of Alloys and Compounds
• 出版年：5 March, 2014
• 年：2014
• 卷：588
• 期：Complete
• 页码：633-637
• 全文大小：1105 K

文摘

This study involved developing robust diffusion barrier for n-type antimony telluride (SbTe) thermoelectric devices. Compared to conventional Ni barrier, the mid-band metals of Ta and TaN with favored ohmic-like contact exhibited smaller diffusion tail because of structurally stable interface on SbTe, which have been supported by first-principles calculations and demonstrated by experimental results. Furthermore, the TaN barrier has strong ionic Ta-N bonding and a high total energy of 鈭?.7 eV/atom that could effectively suppress the formation of SbTe-compounds interfacial layer.