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Wurtzite materials in alloys of rock salt compounds

  • Yanbing Han (a1), Samantha L. Millican (a2), Jun Liu (a3), Sage R. Bauers (a3), Sebastian Siol (a3), Stephan Lany (a3), Mowafak Al-Jassim (a3), Charles B. Musgrave (a2), Aaron M. Holder (a4) and Andriy Zakutayev (a3)...

Abstract

Materials with crystal structures containing tetrahedral motifs are preferable for optoelectronic applications because they often have direct band gaps and low electron effective masses. However, crystal structures of manganese chalcogenides typically contain octahedral motifs, such as in rock salt (RS) MnS and MnSe materials. Here, we experimentally show that MnS1−xSex alloys with tetrahedrally bonded wurtzite (WZ) structure can form between MnSe and MnS parent compounds with octahedral RS structures, at S-rich compositions (x < 0.4) and low synthesis temperatures (300 °C). The calculated mixing enthalpies of MnS1−xSex alloys in RS and WZ structures cannot explain this experimental observation, so we hypothesize that WZ stabilization may be related to smaller structure density and lower surface energy compared with RS. The resulting WZ MnS1−xSex alloys have 3.0–3.2 eV optical absorption onset and lower electrical conductivity (<0.0001 S/cm) than the parent RS compounds. These experimental measurement results are consistent with computationally predicted band gaps and effective masses.

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Copyright

This is an Open Access article, distributed under the terms of the Creative Commons Attribution licence (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted re-use, distribution, and reproduction in any medium, provided the original work is properly cited.

Corresponding author

a)Address all correspondence to this author. e-mail: andriy.zakutayev@nrel.gov

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b)

Current address: Empa—Swiss Federal Laboratories for Materials Science and Technology, 8600 Dübendorf, Switzerland.

This paper has been selected as an Invited Feature Paper.

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Wurtzite materials in alloys of rock salt compounds

  • Yanbing Han (a1), Samantha L. Millican (a2), Jun Liu (a3), Sage R. Bauers (a3), Sebastian Siol (a3), Stephan Lany (a3), Mowafak Al-Jassim (a3), Charles B. Musgrave (a2), Aaron M. Holder (a4) and Andriy Zakutayev (a3)...

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