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A theoretical study of the electronic structure of GaN nanorods
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Physical Chemistry. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-5341-2637
2012 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 112, no 7, 1796-1802 p.Article in journal (Refereed) Published
Abstract [en]

We present a theoretical study of the evolution of the electronic structure of wurtzite GaN nanorods for different lengths (2.415.4 nm) in the [0001] direction and different diameters (0.972.25 nm). This study includes both a hybrid density functional theory study and a comparison with the k.p empirical band structure method. From the quantum chemical calculations, surface effects are found to be important. When these have been compensated for the electronic structure properties as a function of rod length or diameter approximately follow the trend expected from the quantum confinement effect. The k.p method predicts a similar behavior although deviations are apparent for smaller sizes.

Place, publisher, year, edition, pages
Wiley-Blackwell , 2012. Vol. 112, no 7, 1796-1802 p.
Keyword [en]
gallium nitrate, quantum chemical B3LYP calculations, nanoparticle, surface states, elongation
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-76182DOI: 10.1002/qua.23010ISI: 000300503100004OAI: oai:DiVA.org:liu-76182DiVA: diva2:513217
Available from: 2012-03-31 Created: 2012-03-30 Last updated: 2017-12-07

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Kula, MathiasOjamäe, Lars

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