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The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different configurations and concentrations of hydrogen adatoms. Among three types of optimized periodical configurations, only in the zigzag systems the band gaps can be remarkably modulated by H-concentrations. There exist middle-gap semiconductors, narrow-gap semiconductors, and gapless systems. The band structures exhibit the rich features, including the destruction or recovery of the Dirac-cone structure, newly formed critical points, weakly dispersive bands, and (C,H)-related partially flat bands. The orbital-projected DOS are evidenced by the low-energy prominent peaks, delta-function-like peaks, discontinuous shoulders, and logarithmically divergent peaks. The DOS and spatial charge distributions clearly indicate that the critical bondings in C-C and C-H is responsible for the diversified properties.
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Based on first-principles calculations, the ground state configuration (Cmma-CH) of hydrogenated Biphenylene sheet (Science, 372, 852, 2021) is carefully identified from hundreds of possible candidates generated by RG2 code (Phys. Rev. B., 97, 014104, 2018). Cmma-CH contains four benzene molecules in its crystalline cell and all of them are inequivalent due to its Cmma symmetry. The hydrogen atoms in Cmma-CH bond to carbon atoms in each benzene with a boat-like (boat-1:DDUDDU) up/down sequence and reversed boat-1 (UUDUUD) sequence in adjacent benzene rings. It is energetically less stable than the previously proposed allotropes (chair, tricycle, stirrup, boat-1, boat-2 and twist-boat) of hydrogenated graphene, but its formation energy from hydrogenating Biphenylene sheet is remarkably lower than those for hydrogenating graphene to graphane. Our results confirm that Cmma-CH is mechanically and dynamically stable 2D hydrocarbon phase which is expectable to be experimentally realized by hydrogenating the synthesized Biphenylene sheet. The HSE06 based band structures show that Cmma-CH is an indirect band gap insulators with a gap of 4.645 eV.
The results of measurements of XPS spectra and magnetic properties of graphene/Co composites prepared by adding of CoCl$_2$x6H$_2$O diluted in ethyl alcohol to highly-splitted graphite are presented. XPS Co 2p measurements show two sets of 2p$_{3/2,1/2}$-lines belonging to oxidized and metallic Co-atoms. This means that metal in composite is partly oxidized. This conclusion is confirmed by magnetic measurements which show the presence of the main (from the metal) and shifted (from the oxide) hysteresis loops. The presence of oxide layer on the metal surface prevents the metal from the full oxidation and (as shown by magnetic measurements) provides the preservation of ferromagnetic properties after long exposure in ambient air which enables the use of graphene/metal composites in spintronics devices.
Typical Raman spectra of transition metal dichalcogenides (TMDs) display two prominent peaks, E2g and A1g, that are well separated from each other. We find that these modes are degenerate in bulk WSe2 yielding one single Raman peak. As the dimensionality is lowered, the observed peak splits in two as a result of broken degeneracy. In contrast to our experimental findings, our phonon dispersion calculations reveal that these modes remain degenerate independent of the number of layers. Interestingly, for minuscule biaxial strain the degeneracy is preserved but once the crystal symmetry is broken by uniaxial strain, the degeneracy is lifted. Our calculated phonon dispersion for uniaxially strained WSe2 shows a perfect match to the measured Raman spectrum which suggests that uniaxial strain exists in WSe2 flakes possibly induced during the sample preparation and/or as a result of interaction between WSe2 and the substrate. Furthermore, we find that WSe2 undergoes an indirect to direct bandgap transition from bulk to monolayers which is ubiquitous for semiconducting TMDs. These results not only allow us to understand the vibrational properties of WSe2 but also provides detailed insight to their physical properties.
We review progress in developing epitaxial graphene as a material for carbon electronics. In particular, improvements in epitaxial graphene growth, interface control and the understanding of multilayer epitaxial graphenes electronic properties are discussed. Although graphene grown on both polar faces of SiC is addressed, our discussions will focus on graphene grown on the (000-1) C-face of SiC. The unique properties of C-face multilayer epitaxial graphene have become apparent. These films behave electronically like a stack of nearly independent graphene sheets rather than a thin Bernal-stacked graphite sample. The origin of multilayer graphenes electronic behavior is its unique highly-ordered stacking of non-Bernal rotated graphene planes. While these rotations do not significantly affect the inter-layer interactions, they do break the stacking symmetry of graphite. It is this broken symmetry that causes each sheet to behave like an isolated graphene plane.
Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz electron from the honeycomb lattice and induce a defect level near the Fermi energy. However, a vacancy also leaves unpaired $sigma $ electrons on the lattice, which lead to important structural differences and also contribute to magnetism. We explore both ABA and ABC stackings and compare properties such as formation energies, magnetic moments, spin density and the local density of states (LDOS) of the defect levels. These properties show a strong sensitivity to the layer in which the defect is placed and smaller sensitivities to sublattice placing and stacking type. Finally, for the ABC trilayer, we also study how these states behave in the presence of an external field, which opens a tunable gap in the band structure of the non-defective system. The pz defect states show a strong hybridization with band states as the field increases, with reduction and eventually loss of magnetization, and a non-magnetic, midgap-like state is found when the defect is at the middle layer.
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