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

Hsiao-Hsuan Hsu, Chun-Hu Cheng, Shan Haw Chiou, Chiung Hui Huang, Chia-Mei Liu, Yu Li Lin, Wen Hsuan Chao, Ping Hsing Tsai, Chun-Yen Chang, Chin Pao Cheng

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

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 -4.7 eV/atom that could effectively suppress the formation of SbTe-compounds interfacial layer. (C) 2013 Elsevier B. V. All rights reserved.
Original languageEnglish
Pages (from-to)633-637
Number of pages5
JournalJournal of Alloys and Compounds
DOIs
StatePublished - 5 Mar 2014

Keywords

  • Thermoelectric device; Diffusion barrier; SbTe; First-principles calculations
  • WORK-FUNCTIONS; FILMS; COPPER; BI2TE3

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