The Role of Zn in Chalcopyrite CuFeS2

Enhanced Thermoelectric Properties of Cu1- xZnxFeS2 with In Situ Nanoprecipitates

Hongyao Xie, Xianli Su, Gang Zheng, Ting Zhu, Kang Yin, Yonggao Yan, Ctirad Uher, Mercouri G Kanatzidis, Xinfeng Tang

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

Chalcopyrite (CuFeS2) is a widespread natural mineral, composed of earth-abundant and nontoxic elements. It has been considered a promising n-type material for thermoelectric applications. In this work, a series of Zn-doped Cu1- xZnxFeS2 (x = 0-0.1) compounds are synthesized by vacuum melting combined with the plasma activated sintering process. The role of Zn in the chalcopyrite and its different effects on thermoelectric properties, depending on its concentration and location in the crystal lattice, are discussed. It is found that Zn is an effective donor which increases the carrier concentration and improves the thermoelectric properties of CuFeS2. When the content of Zn exceeds the solubility limit, Zn partially enters the Cu sites and forms in situ ZnS nanophase. This, in turn, shifts the balance between the anion and cation species which is re-established by the formation of antisite Fe/Cu defects. Beyond maintaining charge neutrality of the structure, such antisite defects relieve the lattice strain in the matrix and increase the solubility of Zn further. The highest ZT value of 0.26 is achieved at 630 K for Cu0.92Zn0.08FeS2, which represents an enhancement of about 80% over that of the pristine CuFeS2 sample.

Original languageEnglish
JournalAdvanced Energy Materials
DOIs
Publication statusAccepted/In press - 2016

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Solubility
Defects
Crystal lattices
Anions
Carrier concentration
Minerals
Cations
Melting
Negative ions
Sintering
Positive ions
Earth (planet)
Vacuum
Plasmas
chalcopyrite

Keywords

  • Environmentally friendly
  • In situ nanoprecipitates
  • Thermal resistance
  • Thermoelectric

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Materials Science(all)

Cite this

The Role of Zn in Chalcopyrite CuFeS2 : Enhanced Thermoelectric Properties of Cu1- xZnxFeS2 with In Situ Nanoprecipitates. / Xie, Hongyao; Su, Xianli; Zheng, Gang; Zhu, Ting; Yin, Kang; Yan, Yonggao; Uher, Ctirad; Kanatzidis, Mercouri G; Tang, Xinfeng.

In: Advanced Energy Materials, 2016.

Research output: Contribution to journalArticle

Xie, Hongyao ; Su, Xianli ; Zheng, Gang ; Zhu, Ting ; Yin, Kang ; Yan, Yonggao ; Uher, Ctirad ; Kanatzidis, Mercouri G ; Tang, Xinfeng. / The Role of Zn in Chalcopyrite CuFeS2 : Enhanced Thermoelectric Properties of Cu1- xZnxFeS2 with In Situ Nanoprecipitates. In: Advanced Energy Materials. 2016.
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