SIMULATION OF THE STRUCTURE AND STABILITY OF SPHALERITE (ZNS) SURFACES

Atomistic simulation techniques were used to investigate the surface e nergies and stabilities of the sphalerite form of ZnS. The results sho w that for pure ZnS the lowest energy surfaces are type I and all of t he form {110} with a calculated surface energy of 0.65 J/m(2). In addi tion, we illustrate how type III surfaces, such as {(111) over bar}, c an be stabilized with respect to {110} by the introduction of point de fects to the surface layer. Such defects lead to changes in stoichiome try an to the valence state of surface species. In general, the result s suggest that for Zn-poor surface stoichiometries, the (111) surface becomes the most stable, whereas for Zn-rich compositions the ((111) o ver bar) is stabilized to the greatest extent.