Journal of the Korean Physical Society

pISSN 0374-4884 eISSN 1976-8524


J. Korean Phy. Soc. 2009; 54(9(2)): 867-872

Published online February 14, 2009

Copyright © The Korean Physical Society.

First-Principles Study of the Surface of Wurtzite ZnO and ZnS - Implications for Nanostructure Formation

Sung-Ho Na, Chul-Hong Park


vspace{-0.2cm}The microscopic properties of several ZnO and ZnS surfaces of lowMiller index are investigated through first-principles calculationof the surface energy, crystal structure and electronic structure.Generally, the non-polar surfaces such as (10$ar1$0) and(11$ar2$0) are found to be more stable than the polar (0001)-Znsurface. The (11$ar2$0) surface is found to be the most stable forboth ZnO and ZnS semiconductors and the (10$ar1$0) surface isfound to have a slightly larger surface energy. These are consistentwith the abundant observations of ZnO nanostructures having(11$ar2$0) and (10$ar1$0) surfaces. The near-surface structuresand electronic structures are discussed.

Keywords: Surface Energy, ZnO, ZnS, Nanostructure