Understanding doping at the nanoscale: the case of codoped Si and Ge nanowires

Results of first-principles DFT calculations of the structural and electronic properties of B-P codoped Si and Ge NWs are presented and discussed. We find that, according to experiments, for both Si and Ge NWs, impurities tend to get closer together and to occupy edge positions, as a result of minor...

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Bibliographic Details
Published in:Journal of physics. D, Applied physics Applied physics, 2014-10, Vol.47 (39), p.394013-10
Main Authors: Amato, Michele, Rurali, Riccardo, Palummo, Maurizia, Ossicini, Stefano
Format: Article
Language:English
Subjects:
co-doping
DFT
doping
Energy bands
Energy of formation
Germanium
Mathematical analysis
Nanostructure
Nanowires
Silicon
Wire
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Summary:Results of first-principles DFT calculations of the structural and electronic properties of B-P codoped Si and Ge NWs are presented and discussed. We find that, according to experiments, for both Si and Ge NWs, impurities tend to get closer together and to occupy edge positions, as a result of minor structural relaxation and hence lower formation energy. The study of the electronic structure shows that the simultaneous addition of B and P only slightly modifies the energy band gap value with respect to the pure wire, and is strongly dependent on the particular codoping configuration considered.
ISSN:0022-3727
1361-6463
DOI:10.1088/0022-3727/47/39/394013