Zinc-Stabilized Manganese Telluride with Wurtzite Crystal Structure

Yanbing Han, Aaron M. Holder, Sebastian Siol, Stephan Lany, Qun Zhang, Andriy Zakutayev

Research output: Contribution to journalArticlepeer-review

14 Scopus Citations


Alloying of semiconductors with similar crystal structures is often used to fine-tune materials properties for optoelectronic applications. However, examples of semiconductor alloys between compounds with two different crystal structures, where properties are changing dramatically as a function of composition, are much rarer. Even more unusual are such heterostructural alloys where the structure and properties can be changed with only a small amount of substitution (<10%). One exception is yttria-stabilized zirconia (YSZ) with cubic fluorite crystal structure, used for a wide range of applications. Here, we report on experimental observation of such unusual behavior in zinc-stabilized manganese telluride (ZSMT), and on theoretical explanation of its compositional stabilization in the wurtzite crystal structure. Thin films of Mn1-xZnxTe alloys synthesized at 400 °C change from the nickeline (NC) to the wurtzite (WZ) crystal structure at x as low as 0.08. Theoretical calculations indicate that this structural transition occurs due to small MnTe polymorph energy differences, and strong preference of Zn atoms to adopt tetrahedral vs octahedral coordination environment. The calculated 1 eV increase of the band gap from NC to WZ structure is consistent with the experimental measurements on ZSMT films. These measurements also indicate 1000-10000 times lower conductivity than the nickeline MnTe, due to low ZSMT hole concentration. Overall, the wide band gap and low hole density make ZSMT a promising candidate for p-type transparent transistors and other optoelectronic applications.

Original languageAmerican English
Pages (from-to)18769-18775
Number of pages7
JournalJournal of Physical Chemistry C
Issue number32
StatePublished - 16 Aug 2018

Bibliographical note

Publisher Copyright:
© 2018 American Chemical Society.

NREL Publication Number

  • NREL/JA-5K00-71969


  • manganese telluride
  • octahedral coordination
  • optoelectronic applications
  • structural transitions
  • structure and properties
  • theoretical calculations
  • wurtzite crystal structure


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