Analysis of the Semi local States in ZnO-InN Compounds
2014 (English)In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 14, no 10, 4937-4943 p.Article in journal (Refereed) Published
ZnO alloys are extensively explored for the developments of optoelectronics. In this work we analyze the rather unconventional type of ZnO-based compound ZnOX (ZnO)(1y)Xy with X = InN. The compound forms alloy with ZnO and/or assembles cluster structures in the ZnO host. Importantly, this type of alloy benefits from being isovalent which implies a more stable crystalline structure, and at the same time it benefits from the oxynitride anion-alloying that alters the optoelectronic properties. Theoretical studies reveal that incorporating InN in ZnO strongly narrows the fundamental band gap energy Eg. For example, the (ZnO)(0.875)(InN)(0.125) alloy has the gap energy E-g = 2.20 eV = E-g(ZnO) 1.14 eV. The origin of this effect is a hybridization of the anion N 2p-like and O 2p-like orbitals. Intriguingly, the presence of InN nanoclusters enhances this effect and narrows the gap further, and moreover, the nanostructured configurations show more disperse energy distribution of the hybridized anion states compared with the random alloy. Nanoclustering affects the ZnO host more compared to structures with more random distribution of the InN dimers. On the basis of the different characters of the alloys and the nanostructures, we conclude that fine-tuned synthesizing of the (ZnO)(1-y)(InN)(y) alloys can be beneficial for a variety of novel nanosystems for optoelectronic and photoelectrochemical applications.
Place, publisher, year, edition, pages
2014. Vol. 14, no 10, 4937-4943 p.
Other Chemistry Topics Materials Chemistry
IdentifiersURN: urn:nbn:se:kth:diva-155467DOI: 10.1021/cg500279qISI: 000342609300012ScopusID: 2-s2.0-84907494769OAI: oai:DiVA.org:kth-155467DiVA: diva2:762615
FunderSwedish Research Council
QC 201411122014-11-122014-11-062015-04-23Bibliographically approved