Effect of nitrogen impurities on ZnS polymorphism
https://doi.org/10.17586/2220-8054-2019-10-1-86-91
Abstract
The ZnS polymorphs – sphalerite and wurtzite – have the very close formation energies, setting their coexistence in nature. Moreover, numerous cases of a disordered phase formation based on these polymorphs have been registered. However, sphalerite is a common mineral, while wurtzite is rare. Perhaps the wider distribution of sphalerite can be explained by means of stabilizing effect from impurities. In this paper, the most stable form and the localization of nitrogen impurities in both ZnS polymorphs is screened using the methods of quantum chemistry. The influence of impurity on polymorphic wurtzite-sphalerite equilibrium is disclosed. According to the obtained results, the introduction of nitrogen impurities facilitates the domination of sphalerite over wurtzite.
Keywords
Supporting agencies: The work was financially supported by the Russian Science Foundation (Grant No. 17-79-20165).
About the Authors
I. S. Popov
Institute of Solid State Chemistry UB RAS
Russian Federation
Russian Federation
Ekaterinburg
A. S. Vorokh
Institute of Solid State Chemistry UB RAS
Russian Federation
Russian Federation
Ekaterinburg
A. N. Enyashin
Institute of Solid State Chemistry UB RAS
Russian Federation
Russian Federation
Ekaterinburg
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Review
For citations:
Popov I.S., Vorokh A.S., Enyashin A.N. Effect of nitrogen impurities on ZnS polymorphism. Nanosystems: Physics, Chemistry, Mathematics. 2019;10(1):86-91. https://doi.org/10.17586/2220-8054-2019-10-1-86-91
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