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Register a new userTwo-dimensional phosphorus carbide: Competition between sp2 and sp3 bonding
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We propose previously unknown allotropes of phosphorus carbide (PC) in the stable shape of an atomically thin layer. Different stable geometries, which result from the competition between sp2 bonding found in graphitic C and sp3 bonding found in black P, may be mapped onto 2D tiling patterns that simplify categorizing of the structures. Depending on the category, we identify 2D-PC structures that can be metallic, semi-metallic with an anisotropic Dirac cone, or direct-gap semiconductors with their gap tunable by in-layer strain.
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Defects are inevitably present in two-dimensional (2D) materials and usually govern their various properties. Here a comprehensive density functional theory-based investigation of 7 kinds of point defects in a recently produced {gamma} allotrope of 2D phosphorus carbide ({gamma}-PC) is conducted. The defects, such as antisites, single C or P, and double C and P and C and C vacancies, are found to be stable in {gamma}-PC, while the Stone-Wales defect is not presented in {gamma}-PC due to its transition metal dichalcogenides-like structure. The formation energies, stability, and surface density of the considered defect species as well as their influence on the electronic structure of {gamma}-PC is systematically identified. The formation of point defects in {gamma}-PC is found to be less energetically favourable then in graphene, phosphorene, and MoS2. Meanwhile, defects can significantly modulate the electronic structure of {gamma}-PC by inducing hole/electron doping. The predicted scanning tunneling microscopy images suggest that most of the point defects are easy to distinguish from each other and that they can be easily recognized in experiments.
Here we study the electronic properties of cuprate/manganite interfaces. By means of atomic resolution electron microscopy and spectroscopy, we produce a subnanometer scale map of the transition metal oxidation state profile across the interface between the high $T_c$ superconductor YBa$_2$Cu$_3$O$_{7-delta}$ and the colossal magnetoresistance compound (La,Ca)MnO$_3$. A net transfer of electrons from manganite to cuprate with a peculiar non-monotonic charge profile is observed. Model calculations rationalize the profile in terms of the competition between standard charge transfer tendencies (due to band mismatch), strong chemical bonding effects across the interface, and Cu substitution into the Mn lattice, with different characteristic length scales.
Artificial diamond is created by exposing graphite to pressures on the order of 10,GPa and temperatures of about 2000,K. Here, we provide evidence that the pressure exerted by the tip of an atomic force microscope onto graphene over the carbon buffer layer of silicon carbide can lead to a temporary transition of graphite to diamond on the atomic scale. We perform atomic force microscopy with CO terminated tips and copper oxide (CuOx) tips to image graphene and to induce the structural transition. For a local transition, DFT predicts that a repulsive barrier of $approx13$,nN, followed by a force reduction by $approx4$,nN is overcome when inducing the graphite-diamond transition. Experimental evidence for this transition is provided by the observation of third harmonics in the cantilever oscillation for relative flexible CO terminated tips and a kink in the force versus distance curve for rigid CuOx tips. The experimental observation of the third harmonic with a magnitude of about 200,fm fits to a force with an amplitude of $pm 3$,nN. The large repulsive overall force of $approx 10$,nN is only compatible with the experiment if one assumes that the repulsive force acting on the tip when inducing the transition is compensated by an increased van-der-Waals attraction of the tip due to form fitting of tip and sample by local indentation. The transition changes flat sp$^2$ bonds to corrugated sp$^3$ bonds, resulting in a different height of the two basis atoms in the elementary cell of graphene. Both tip types show a strong asysmmetry between the two basis atoms of the lattice when using large repulsive tip forces that induce the transition. Experimental data of tunneling current, frequency shift and dissipation are consistent with the proposed transition. The experiment also shows that atomic force microscopy allows to perform high pressure physics on the atomic scale.
A structurally stable carbon allotrope with plentiful topological properties is predicted by means of first-principles calculations. This novel carbon allotrope possesses the simple space group C2/m, and contains simultaneously sp, sp2 and sp3 hybridized bonds in one structure, which is thus coined as carboneyane. The calculations on geometrical, vibrational, and electronic properties reveal that carboneyane, with good ductility and a much lower density 1.43 g/cm3, is a topological metal with a pair of nodal lines traversing the whole Brillouin zone, such that they can only be annihilated in a pair when symmetry is preserved. The symmetry and topological protections of the nodal lines as well as the associated surface states are discussed. By comparing its x-ray diffraction pattern with experimental results, we find that three peaks of carboneyane meet with the detonation soot. On account of the fluffy structure, carboneyane is shown to have potential applications in areas of storage, adsorption and electrode materials.
In a recent Letter [1] Y. Fujii et al. proposed a new carbon allotrope and claimed its extremely high Youngs and shear moduli of 1691 and 1113 GPa, respectively, surpassing those of diamond by 1.5 and 2 times! The authors also claimed unique negative averaged Poissons ratio of -0.24, bulk modulus of 381 GPa and record value of the sound speed 28.7 km/s for this carbon modification. Here we show by two independent computations that these values were obtained as a result of errors. The new hypothetical allotrope has in fact quite moderate elastic moduli, unremarkable for a carbon structure with similar density: bulk modulus of 250 GPa, shear modulus of 170 GPa,Youngs modulus of 417 GPa, positive Poissons ratio of 0.22.
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