Single-side-hydrogenated graphene: Density functional theory predictions

Abstract

Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in between the gapless graphene and wide bandgap graphane. We show that its electronic structure and lattice characteristics are substantially different from those of graphene, graphone, or graphane. The lattice parameter and C-C bond length are found to be lengthened by 15% of those of graphene. Our binding energy analysis confirms that such a single sided hydrogenation leads to thermodynamically stable material.

Measuring anisotropies in the cosmic neutrino background

“…3 However, there are multiple dynamical polarization techniques that may be applied to the atomically-held tritium system in order to achieve polarization fractions significantly above the thermal estimate. For example, it may be possible to use the Overhauser effect [29,30] for certain hydrogenations of the graphene that are semiconducting [31][32][33], such as the same-sided fully-hydrogenated graphene [34]. This method involves transferring the polarization of unpaired electrons to the atomic nuclei through microwave pumping.…”

Laser-induced preferential dehydrogenation of graphane

“…10,11 Graphene that is H terminated on only one side has also been proposed for use in spin-polarized devices with the structure known as graphone, 12 or as a gapped semiconductor material with full H coverage. 13 In this Rapid Communication we propose a way of H desorption, which is mainly from one side of a suspended graphane sheet, with the use of an asymmetric pulse of the femtosecond laser by performing first-principles simulations. Further chemical modification of this side with other reactive species can reach the heterogeneously terminated graphene, which was recently studied.…”

Modulation of Dirac points and band-gaps in graphene via periodic fullerene adsorption

“…Thus AA configuration with one covalent bond is less favorable than BB or BR configuration with two covalent bonds. As shown in Table I, BR cycloaddition is the most stable chemisorption configuration while AA is only stable for C 20 . (b) the binding energy difference for configurations with same number of chemical bonds is primarily due to strain effect.…”

“…Up to now, a number of approaches have been tried to remedy the zero band gap problem, including bilayer graphene stacking, formation of graphene nanoribbons or graphene antidot lattices, via hetero atom doping, and chemical modification. [12][13][14][15][16][17][18][19][20][21][22][23][24][25] For instance, hybridized h-BNC structures have been synthesized and have a band gap around 18 meV. 19 A gap of ∼0.26 eV can also be produced when graphene is epitaxially grown on a SiC substrate.…”