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Title: Wurtzite materials in alloys of rock salt compounds

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 rocksalt (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 to RS. The resulting WZ MnS1-xSex alloys have 3.0-3.2 eV optical absorption onset and lower electrical conductivity (<0.0001 S/cm) compared to the parent RS compounds. These experimental measurement result are consistent with computationally predicted band gaps and effective masses.

Authors:
 [1];  [2];  [1];  [1];  [1]; ORCiD logo [1];  [1];  [1];  [2]; ORCiD logo [1]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  2. Univ. of Colorado, Boulder, CO (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1600910
Report Number(s):
NREL/JA-5K00-75235
Journal ID: ISSN 0884-2914; MainId:14814;UUID:3f5e4f2b-21f4-e911-9c29-ac162d87dfe5;MainAdminID:3293
Grant/Contract Number:  
AC36-08GO28308
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Materials Research
Additional Journal Information:
Journal Volume: 35; Journal Issue: 8; Journal ID: ISSN 0884-2914
Publisher:
Materials Research Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; energy gap; inorganic compounds; light absorption; manganese compounds; salt deposits; sputtering zinc sulfide

Citation Formats

Han, Yanbing, Millican, Samantha, Liu, Jun, Bauers, Sage, Siol, Sebastian, Lany, Stephan, Al-Jassim, Mowafak M., Holder, Aaron M., Musgrave, Charles, and Zakutayev, Andriy. Wurtzite materials in alloys of rock salt compounds. United States: N. p., 2020. Web. doi:10.1557/jmr.2019.402.
Han, Yanbing, Millican, Samantha, Liu, Jun, Bauers, Sage, Siol, Sebastian, Lany, Stephan, Al-Jassim, Mowafak M., Holder, Aaron M., Musgrave, Charles, & Zakutayev, Andriy. Wurtzite materials in alloys of rock salt compounds. United States. doi:https://doi.org/10.1557/jmr.2019.402
Han, Yanbing, Millican, Samantha, Liu, Jun, Bauers, Sage, Siol, Sebastian, Lany, Stephan, Al-Jassim, Mowafak M., Holder, Aaron M., Musgrave, Charles, and Zakutayev, Andriy. Fri . "Wurtzite materials in alloys of rock salt compounds". United States. doi:https://doi.org/10.1557/jmr.2019.402. https://www.osti.gov/servlets/purl/1600910.
@article{osti_1600910,
title = {Wurtzite materials in alloys of rock salt compounds},
author = {Han, Yanbing and Millican, Samantha and Liu, Jun and Bauers, Sage and Siol, Sebastian and Lany, Stephan and Al-Jassim, Mowafak M. and Holder, Aaron M. and Musgrave, Charles and Zakutayev, Andriy},
abstractNote = {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 rocksalt (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 to RS. The resulting WZ MnS1-xSex alloys have 3.0-3.2 eV optical absorption onset and lower electrical conductivity (<0.0001 S/cm) compared to the parent RS compounds. These experimental measurement result are consistent with computationally predicted band gaps and effective masses.},
doi = {10.1557/jmr.2019.402},
journal = {Journal of Materials Research},
number = 8,
volume = 35,
place = {United States},
year = {2020},
month = {1}
}

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