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Chemical doping tunes the half-metallic properties of AlN nanoribbons

Published online by Cambridge University Press:  22 August 2014

Alejandro Lopez-Bezanilla
Alejandro Lopez-Bezanilla*
Affiliation:
Materials Science Division, Argonne National Laboratory, 9700 South Cass Avenue, Lemont, Illinois, United States
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Abstract

Spin-polarized first-principles calculations have been conducted to study the electronic structures and magnetic properties of O and S functionalized zigzag aluminium nitride (AlN) nanoribbons. Chemical functionalization with O atoms at the edges strengthens the half-metallic properties of the AlN by adding new electronic states at the Fermi level for one spin-channel and widening the gap of the other. On the contrary, edge-termination with S atoms renders the AlN ribbon a semiconductor. Peierls instabilities towards the dimerization and trimerization of the doping atoms were observed.

Keywords

AlNdopant
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1704: Symposium QQ – Computationally Enabled Discoveries in Synthesis, Structure and Properties of Nanoscale Materials , 2014 , mrss14-1704-qq09-01
Copyright
Copyright © Materials Research Society 2014 

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References

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