Experimental characterization of a theoretically designed candidate p-type transparent conducting oxide: Li-doped Cr2MnO4

Arpun R. Nagaraja, Kevin H. Stone, Michael F. Toney, Haowei Peng, Stephan Lany, Thomas O. Mason

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Abstract

The development of a p-type transparent conducting oxide (p-TCO) requires the deliberate design of a wide band gap and high hole conductivity. Using high-throughput theoretical screening, Cr2MnO4 was earlier predicted to be a p-TCO when doped with lithium. This constitutes a new class of p-TCO, one based on a tetrahedrally coordinated d5 cation. In this study, we examine and experimentally validate a few central properties of this system. Combined neutron diffraction and anomalous X-ray diffraction experiments give site occupancy that supports the theoretical prediction that lithium occupies the tetrahedral (Mn) site. The lattice parameter of the spinel decreases with lithium content to a solubility limit of [Li]/([Li] + [Mn]) ∼ 9.5%. Diffuse reflectance spectroscopy measurements show that at higher doping levels the transparency is diminished, which is attributed to both the presence of octahedral Mn and the increased hole content. Room-temperature electrical measurements of doped samples reveal an increase in conductivity of several orders of magnitude as compared to that of undoped samples, and high-temperature measurements show that Cr2MnO4 is a band conductor, as predicted by theory. The overall agreement between theory and experiment illustrates the advantages of a theory-driven approach to materials design.

Original languageEnglish
Pages (from-to)4598-4604
Number of pages7
JournalChemistry of Materials
Volume26
Issue number15
DOIs
Publication statusPublished - Aug 12 2014

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ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

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