DFT analysis of crystal polarity on graphene surface

We report an ab-initio study of the preferred polarity for wurtzite GaN nanostructures on virtual graphene substrates. By means of the density functional theory analysis we show that N-polar nanostructures on graphene are energetically favorable in comparison to Ga-polar. These finding are in agreem...

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Bibliographic Details
Published in:Journal of physics. Conference series 2021-11, Vol.2015 (1), p.12105
Main Authors: Pavlov, Alexander, Mozharov, Alexey, Berdnikov, Yury, Barbier, Camille, Harmand, Jean-Christophe, Tchernycheva, Maria, Polozkov, Roman, Mukhin, Ivan
Format: Article
Language:English
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Summary:We report an ab-initio study of the preferred polarity for wurtzite GaN nanostructures on virtual graphene substrates. By means of the density functional theory analysis we show that N-polar nanostructures on graphene are energetically favorable in comparison to Ga-polar. These finding are in agreement with experimentally observed N-polarity of wurtzite GaN nanowires grown on graphene substrate. We believe that the revealed polarity preference is of importance for piezoelectric and optoelectronic device design.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/2015/1/012105