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

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]