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Issue 8, 2018, Issue in Progress
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Electronic structure, polaron formation, and functional properties in transition-metal tungstates

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Abstract

Transition-metal tungstates MWO4 (M = Co, Ni, Cu, Zn) have applications in many areas, including supercapacitors. A good understanding of the electronic structure is essential to understanding their functional properties. Here, we report a first-principles study of the materials using hybrid density-functional calculations. The electronic structure is analyzed with a focus on the nature of the electronic states near the band edges. We find that hole polarons can form at the Co lattice site in CoWO4 and the O site in NiWO4, CuWO4, and ZnWO4, resulting in the formation of Co3+ in the former and O in the latter. The electrochemical activity observed in certain tungstate compounds, but not in others, appears to be related to the ability to form hole polarons on the transition-metal ions. The formation energy and migration barrier of the hole polaron in CoWO4 are also calculated and the results are employed to understand the reported p-type conductivity.

Graphical abstract: Electronic structure, polaron formation, and functional properties in transition-metal tungstates

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Publication details

The article was received on 18 Dec 2017, accepted on 15 Jan 2018 and first published on 23 Jan 2018


Article type: Paper
DOI: 10.1039/C7RA13436C
Citation: RSC Adv., 2018,8, 4191-4196
  • Open access: Creative Commons BY license
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    Electronic structure, polaron formation, and functional properties in transition-metal tungstates

    K. Hoang, M. Oh and Y. Choi, RSC Adv., 2018, 8, 4191
    DOI: 10.1039/C7RA13436C

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