NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2019, 10 (1), P. 86–91
Effect of nitrogen impurities on ZnS polymorphism
I. S. Popov – Institute of Solid State Chemistry UB RAS, Ekaterinburg, Russia; email@example.com
A. S. Vorokh – Institute of Solid State Chemistry UB RAS, Ekaterinburg, Russia
A. N. Enyashin – Institute of Solid State Chemistry UB RAS, Ekaterinburg, Russia
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 of 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: nitrogen impurity, ZnS polymorphism, polymorphic equilibria, ZnS nitridation, MD simulations.
PACS 61.72.Vv, 61.72.Bb, 31.15.E