Structure, magnetic, and electronic properties of hydrogenated two-dimensional diamond films

被引：37

作者：

Li, Jia ^{[1
]}

Li, Hongdong ^{[1
]}

Wang, Zhigang ^{[2
]}

Zou, Guangtian ^{[1
]}

机构：

[1] Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China

[2] Jilin Univ, Inst Atom & Mol Phys, Changchun 130012, Peoples R China

来源：

APPLIED PHYSICS LETTERS | 2013年 / 102卷 / 07期

基金：

中国国家自然科学基金;

关键词：

SIMULATION; CARBON;

D O I：

10.1063/1.4793204

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

In this paper, we study the effects of semi-hydrogenation (SH) and full-hydrogenation (FH) on the structural evolution and properties of two-dimensional (2D) diamond nanofilms by first-principles calculations. Both the hydrogenation processes play an important role in stabilizing the 2D diamond structures. For the FH cases, the direct bandgaps are localized in the region of 2.54-3.55 eV and decreased following an inverse law with layer number (n). For the SH cases, a ferrimagnetism characteristic is presented determining by the unpaired electrons on the un-hydrogenated side, and the spin-related bandgaps are in an infrared region of 0.74-1.17 eV, which are strongly dependent on n. As a result, the hydrogenation is favorable for tuning the electronic and magnetic properties of 2D diamond nanofilms to achieve high performance diamond-based nanodevices. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4793204]

引用

页数：5

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