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

doi:10.1016/j.jallcom.2013.11.138

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

^*Corresponding author for this work

Department of Mechatronic Engineering

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

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.

Original language	English
Pages (from-to)	633-637
Number of pages	5
Journal	Journal of Alloys and Compounds
Volume	588
DOIs	https://doi.org/10.1016/j.jallcom.2013.11.138
Publication status	Published - 2014 Mar 5

Keywords

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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10.1016/j.jallcom.2013.11.138

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@article{3b5a1ba065be4e5fb486317bb0e265e9,

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

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.",

keywords = "Diffusion barrier, First-principles calculations, SbTe, Thermoelectric device",

author = "Hsu, {Hsiao Hsuan} and Cheng, {Chun Hu} and Chiou, {Shan Haw} and Huang, {Chiung Hui} and Liu, {Chia Mei} and Lin, {Yu Li} and Chao, {Wen Hsuan} and Yang, {Ping Hsing} and Chang, {Chun Yen} and Cheng, {Chin Pao}",

note = "Funding Information: The authors are grateful to the Bureau of Energy, Ministry of Economic Affairs, Taiwan, ROC and the National Science Council (NSC) of Taiwan, ROC, for the financial support.",

year = "2014",

month = mar,

day = "5",

doi = "10.1016/j.jallcom.2013.11.138",

language = "English",

volume = "588",

pages = "633--637",

journal = "Journal of Alloys and Compounds",

issn = "0925-8388",

publisher = "Elsevier BV",

}

TY - JOUR

T1 - Structural stability of diffusion barriers in thermoelectric SbTe

T2 - From first-principles calculations to experimental results

AU - Hsu, Hsiao Hsuan

AU - Cheng, Chun Hu

AU - Chiou, Shan Haw

AU - Huang, Chiung Hui

AU - Liu, Chia Mei

AU - Lin, Yu Li

AU - Chao, Wen Hsuan

AU - Yang, Ping Hsing

AU - Chang, Chun Yen

AU - Cheng, Chin Pao

N1 - Funding Information: The authors are grateful to the Bureau of Energy, Ministry of Economic Affairs, Taiwan, ROC and the National Science Council (NSC) of Taiwan, ROC, for the financial support.

PY - 2014/3/5

Y1 - 2014/3/5

N2 - 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.

AB - 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.

KW - Diffusion barrier

KW - First-principles calculations

KW - SbTe

KW - Thermoelectric device

UR - http://www.scopus.com/inward/record.url?scp=84890509134&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84890509134&partnerID=8YFLogxK

U2 - 10.1016/j.jallcom.2013.11.138

DO - 10.1016/j.jallcom.2013.11.138

M3 - Article

AN - SCOPUS:84890509134

SN - 0925-8388

VL - 588

SP - 633

EP - 637

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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