Xiao Meixia, Yao Tingzhen, Ao Zhimin, Wei Peng, Wang Danghui, Song Haiyang
School of Materials Science and Engineering, Xi'an Shiyou University, Xi'an 710065, People's Republic of China.
Phys Chem Chem Phys. 2015 Apr 14;17(14):8692-8. doi: 10.1039/c4cp05788k. Epub 2015 Mar 4.
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.
进行密度泛函理论计算以研究表面修饰和纳米片厚度对氮化镓（GaN）纳米片（NSs）电子和磁性的影响。与以极性表面终止的裸GaN NSs不同，氢化镓（H-GaN）、氟化镓（F-GaN）和氯化镓（Cl-GaN）体系保留了其初始纤锌矿结构并呈现铁磁态。上述对Ga原子的三种不同修饰对于较厚的GaN NSs在能量上更有利。此外，随着厚度增加，H-GaN和F-GaN NSs分别经历从半导体到金属以及从半金属到金属的转变，而Cl-GaN NSs则完全保持金属性。预测的多样且可调的电子和磁性特性突出了GaN NSs在新型电子和自旋电子纳米器件方面的潜力。
