Journal
NEW JOURNAL OF PHYSICS
Volume 11, Issue -, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1367-2630/11/9/093008
Keywords
-
Categories
Funding
- Nanyang Technological University
- Ministry of Education of Singapore [RG34/05, RG35/05, RG57/05, RG170/06]
Ask authors/readers for more resources
A theoretical study on the thermodynamic stability and electronic properties of wurtzite (WZ) and zincblende (ZB) ZnOxS1-x as been carried out with first-principles methods. Special quasi-random structures (SQSs) are employed to model the random alloys and from the calculated phase diagram, it is clear that the solubility limits in the mother lattices (sulfur-doped WZ-ZnO and oxygen-doped ZB-ZnS) are very small for both WZ and ZB phases. Detailed electronic and structural properties of quasi-ordered structures were investigated by examining alloy configurations in different supercells. In particular, we found that the concentration dependence of the band gap is highly nonlinear and the large bowing coefficients are also sensitive to the composition. The intriguing difference in band gaps and bowing coefficient between WZ- and ZB-ZnO1-xSx is evident. This result from first-principles calculations predicts that the band gap bowing with the WZ structure can be quite different from that with the ZB structure in some semiconductor alloys and deserves further experimental investigation for verification.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available