Abstract
A theoretical study on formation energy of zinc-blende (ZB) and wurtzite (WZ) ZnO1-x S x has been carried out with the first-principles methods and the Alloy Theoretic Automated Toolkit (ATAT). The cluster expansion approach was used to describe the disordered alloys, for x = 1/6, 1/3, 1/2, 2/3, and 5/6. With the analysis of the formation energy, the WZ structure is thermodynamically more stable than ZB structure at all temperatures and alloy compositions, which is in agreement with experiments.
Full Text 
Sign-in/Register to access full text options
Sign-in/Register to access full text options 
Published version (
Free)
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: IOP Conference Series: Earth and Environmental Science
Paper Title
Journal
Date
