Wurtzite Materials in Alloys of Rock Salt Compounds

Yanbing Han, Samantha L. Millican, Jun Liu, Sage R. Bauers, Sebastian Siol, Stephan Lany, Mowafak Al-Jassim, Charles B. Musgrave, Aaron M. Holder, Andriy Zakutayev

Research output: Contribution to journalArticlepeer-review

2 Scopus Citations


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.

Original languageAmerican English
Pages (from-to)972-980
Number of pages9
JournalJournal of Materials Research
Issue number8
StatePublished - 2020

Bibliographical note

Publisher Copyright:
© Materials Research Society 2020.

NREL Publication Number

  • NREL/JA-5K00-75235


  • combinatorial synthesis
  • semiconducting
  • sputtering


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