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 Yang, Chun Yen Chang, Chin Pao Cheng

Research output: Contribution to journalArticle

6 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)633-637
Number of pages5
JournalJournal of Alloys and Compounds
Publication statusPublished - 2014 Mar 5



  • Diffusion barrier
  • First-principles calculations
  • SbTe
  • Thermoelectric device

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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