960化工网
First-principles study of AlN nanosheets with chlorination
Sheng-shi Li,Chang-wen Zhang,Run-wu Zhang,Ping Li,Feng Li,Min Yuan,Miao-juan Ren,Wei-xiao Ji,Pei-ji Wang
RSC Advances Pub Date : 01/09/2014 00:00:00 , DOI:10.1039/C3RA46935B
Abstract

Based on first-principles calculations, we study the effects of the chlorine atoms on electronic and magnetic properties of AlN nanosheets (NS). We find that both the bare and fully-chlorinated AlNNRs demonstrate semiconducting behavior, while the half-chlorination on surface Al sites leads to the semiconductor-ferromagnetism transition. More interestingly, the chlorination on surface Al sites in monolayer and bilayer AlNNSs demonstrates the half-metallic ferromagnetic (FM) behavior with 100% spin-polarized currents at the Fermi level, suitable for applications in spintronics at the nanoscale.

Graphical abstract: First-principles study of AlN nanosheets with chlorination
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