960化工网
Tuning electronic and magnetic properties of GaN nanosheets by surface modifications and nanosheet thickness
Meixia Xiao,Tingzhen Yao,Zhimin Ao,Peng Wei,Danghui Wang,Haiyang Song
Physical Chemistry Chemical Physics Pub Date : 02/13/2015 00:00:00 , DOI:10.1039/C4CP05788K
Abstract

Density-functional theory calculations are performed to investigate the effects of surface modifications and nanosheet thickness on the electronic and magnetic properties of gallium nitride (GaN) nanosheets (NSs). Unlike the bare GaN NSs terminating with polar surfaces, the systems with hydrogenated Ga (H-GaN), fluorinated Ga (F-GaN), and chlorinated Ga (Cl-GaN) preserve their initial wurtzite structures and exhibit ferromagnetic states. The abovementioned three different decorations on Ga atoms are energetically more favorable for thicker GaN NSs. Moreover, as the thickness increases, H-GaN and F-GaN NSs undergo semiconductor to metal and half-metal to metal transition, respectively, while Cl-GaN NSs remain completely metallic. The predicted diverse and tunable electronic and magnetic properties highlight the potential of GaN NSs for novel electronic and spintronic nanodevices.

Graphical abstract: Tuning electronic and magnetic properties of GaN nanosheets by surface modifications and nanosheet thickness
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