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Register a new userElectronic and structural characterization of divacancies in irradiated graphene
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We provide a thorough study of a carbon divacancy, a fundamental but almost unexplored point defect in graphene. Low temperature scanning tunneling microscopy (STM) imaging of irradiated graphene on different substrates enabled us to identify a common two-fold symmetry point defect. Our first principles calculations reveal that the structure of this type of defect accommodates two adjacent missing atoms in a rearranged atomic network formed by two pentagons and one octagon, with no dangling bonds. Scanning tunneling spectroscopy (STS) measurements on divacancies generated in nearly ideal graphene show an electronic spectrum dominated by an empty-states resonance, which is ascribed to a spin-degenerated nearly flat band of $pi$-electron nature. While the calculated electronic structure rules out the formation of a magnetic moment around the divacancy, the generation of an electronic resonance near the Fermi level, reveals divacancies as key point defects for tuning electron transport properties in graphene systems.
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Experiments on bilayer graphene unveiled a fascinating realization of stacking disorder where triangular domains with well-defined Bernal stacking are delimited by a hexagonal network of strain solitons. Here we show by means of numerical simulations that this is a consequence of a structural transformation of the moir{e} pattern inherent of twisted bilayer graphene taking place at twist angles $theta$ below a crossover angle $theta^{star}=1.2^{circ}$. The transformation is governed by the interplay between the interlayer van der Waals interaction and the in-plane strain field, and is revealed by a change in the functional form of the twist energy density. This transformation unveils an electronic regime characteristic of vanishing twist angles in which the charge density converges, though not uniformly, to that of ideal bilayer graphene with Bernal stacking. On the other hand, the stacking domain boundaries form a distinct charge density pattern that provides the STM signature of the hexagonal solitonic network.
We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal and Zn atoms interacting with carbon monovacancies in graphene. We pay special attention to the electronic and magnetic properties of these substitutional impurities and found that they can be fully understood using a simple model based on the hybridization between the states of the metal atom, particularly the d shell, and the defect levels associated with an unreconstructed D3h carbon vacancy. We identify three different regimes associated with the occupation of different carbon-metal hybridized electronic levels: (i) bonding states are completely filled for Sc and Ti, and these impurities are non-magnetic; (ii) the non-bonding d shell is partially occupied for V, Cr and Mn and, correspondingly, these impurties present large and localized spin moments; (iii) antibonding states with increasing carbon character are progressively filled for Co, Ni, the noble metals and Zn. The spin moments of these impurities oscillate between 0 and 1 Bohr magnetons and are increasingly delocalized. The substitutional Zn suffers a Jahn-Teller-like distortion from the C3v symmetry and, as a consequence, has a zero spin moment. Fe occupies a distinct position at the border between regimes (ii) and (iii) and shows a more complex behavior: while is non-magnetic at the level of GGA calculations, its spin moment can be switched on using GGA+U calculations with moderate values of the U parameter.
Organic charge-transfer complexes (CTCs) formed by strong electron acceptor and strong electron donor molecules are known to exhibit exotic effects such as superconductivity and charge density waves. We present a low-temperature scanning tunneling microscopy and spectroscopy (LT-STM/STS) study of a two-dimensional (2D) monolayer CTC of tetrathiafulvalene (TTF) and fluorinated tetracyanoquinodimethane (F4TCNQ), self-assembled on the surface of oxygen-intercalated epitaxial graphene on Ir(111) (G/O/Ir(111)). We confirm the formation of the charge-transfer complex by dI/dV spectroscopy and direct imaging of the singly-occupied molecular orbitals. High-resolution spectroscopy reveals a gap at zero bias, suggesting the formation of a correlated ground state at low temperatures. These results point to the possibility to realize and study correlated ground states in charge-transfer complex monolayers on weakly interacting surfaces.
We demonstrate that the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction in graphene can be strongly modified by a time-periodic driving field even in the weak drive regime. This effect is due to the opening of a dynamical band gap at the Dirac points when graphene is exposed to circularly polarized light. Using Keldysh-Floquet Greens functions, we develop a theoretical framework to calculate the time-averaged RKKY coupling under weak periodic drives and show that its magnitude in undoped graphene can be decreased controllably by increasing the driving strength, while mostly maintaining its ferromagnetic or antiferromagnetic character. In doped graphene, we find RKKY oscillations with a period that is tunable by the driving field. When a sufficiently strong drive is turned on that brings the Fermi level completely within the dynamically opened gap, the behavior of the RKKY coupling changes qualitatively from that of doped to undoped irradiated graphene.
Magnetoresistance (MR) of ion irradiated monolayer graphene samples with variable-range hopping (VRH) mechanism of conductivity was measured at temperatures down to $T = 1.8$ K in magnetic fields up to $B = 8$ T. It was observed that in perpendicular magnetic fields, hopping resistivity $R$ decreases, which corresponds to negative MR (NMR), while parallel magnetic field results in positive MR (PMR) at low temperatures. NMR is explained on the basis of the orbital model in which perpendicular magnetic field suppresses the destructive interference of many paths through the intermediate sites in the total probability of the long-distance tunneling in the VRH regime. At low fields, a quadratic dependence ($|Delta R/R|sim B^2$) of NMR is observed, while at $B > B^*$, the quadratic dependence is replaced by the linear one. It was found that all NMR curves for different samples and different temperatures could be merged into common dependence when plotted as a function of $B/B^*$. It is shown that $B^*sim T^{1/2}$ in agreement with predictions of the orbital model. The obtained values of $B^*$ allowed also to estimate the localization radius $xi$ of charge carriers for samples with different degree of disorder. PMR in parallel magnetic fields is explained by suppression of hopping transitions via double occupied states due to alignment of electron spins.
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