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Nanostructured ZnO–X Alloys with Tailored Optoelectronic Properties for Solar-energy Technologies

Published online by Cambridge University Press:  07 November 2013

Maofeng Dou  and
Clas Persson
Maofeng Dou
Affiliation:
Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
Clas Persson
Affiliation:
Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden. Department of Physics, University of Oslo, P.O. Box 1048 Blindern, NO-0316 Oslo, Norway.
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Abstract

Alloying ZnO with isovalent compounds allows tailoring the material’s optoelectronic properties. In this work, we theoretically analyze the ZnO-based alloys ZnO–X ≡ (ZnO)1−x(X)x where X = GaN and InN, employing a first-principles Green’s function method GW0 based on the density functional approach. Since the alloy compounds are isovalent to ZnO, we find relatively small distortion of the crystalline structure, however, nanocluster structures are expected to be present in the alloy. ZnO–X reveal intriguing optoelectronic properties. Incorporating GaN or InN in ZnO strongly narrows the energy gap. The band gap energy is reduced from Eg = 3.34 eV in intrinsic ZnO to ∼2.17 and ∼1.89 eV in ZnO–X by alloying ZnO with 25% GaN and InN, respectively. Moreover, clustering enhances the impact on the electronic structure, and the gap energy in ZnO–InN is further reduced to 0.7–1.5 eV if the 25% compound contains nanoclusters. The dielectric function ε2(ω) varies weakly in ZnO–GaN with respect to alloy composition, while it varies rather strongly in ZnO–InN. Hence, by properly growing and designing ZnO–X, the alloy can be optimized for a variety of novel integrated optoelectronic nano-systems.

Keywords

dielectric propertiesoptoelectronicalloy
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1558: Symposium Z – Nanotechnology and Sustainability , 2013 , mrss13-1558-z07-03
Copyright
Copyright © Materials Research Society 2013 

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