First-principles calculations and bias-dependent STM measurements at the alpha-Sn/Ge(111) surface: a clear indication for the 1U2D configuration

The nature of the alpha-Sn/Ge(111) surface is still a matter of debate. In particular, two possible configurations have been proposed for the 3x3 ground state of this surface: one with two Sn adatoms in a lower position with respect to the third one (1U2D) and the other with opposite configuration (2U1D). By means of first-principles quasiparticle calculations we could simulate STM images as a function of bias voltage and compare them with STM experimental results at 78K, obtaining an unambiguous indication that the stable configuration for the alpha-Sn/Ge(111) surface is the 1U2D. The possible inequivalence of the two down Sn adatoms is also discussed.Comment: Submitted to PR

Detection of topological phase transitions through entropy measurements: the case of germanene

We propose a characterization tool for studies of the band structure of new materials promising for the observation of topological phase transitions. We show that a specific resonant feature in the entropy per electron dependence on the chemical potential may be considered as a fingerprint of the transition between topological and trivial insulator phases. The entropy per electron in a honeycomb two-dimensional crystal of germanene subjected to the external electric field is obtained from the first principle calculation of the density of electronic states and the Maxwell relation. We demonstrate that, in agreement to the recent prediction of the analytical model, strong spikes in the entropy per particle dependence on the chemical potential appear at low temperatures. They are observed at the values of the applied bias both below and above the critical value that corresponds to the transition between the topological insulator and trivial insulator phases, while the giant resonant feature in the vicinity of zero chemical potential is strongly suppressed at the topological transition point, in the low temperature limit. In a wide energy range, the van Hove singularities in the electronic density of states manifest themselves as zeros in the entropy per particle dependence on the chemical potential.Comment: 8 pages, 5 figures; final version published in PR

Test of long-range exchange-correlation kernels of time-dependent density functional theory at surfaces: Application to Si(111)2×1

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Detection of heavy metals in water using graphene oxide quantum dots: an experimental and theoretical study

In this work, we investigate by ab initio calculations and optical experiments the sensitivity of graphene quantum dots in their use as devices to measure the presence, and concentration, of heavy metals in water. We demonstrate that the quenching or enhancement in the optical response (absorption, emission) depends on the metallic ion considered. In particular, two cases of opposite behaviour are considered in detail: Cd2+, where we observe an increase in the emission optical response for increasing concentration, and Pb2+ whose emission spectra, vice versa, are quenched along the concentration rise. The experimental trends reported comply nicely with the different hydration patterns suggested by the models that are also capable of reproducing the minor quenching/ enhancing effects observed in other ions. We envisage that quantum dots of graphene may be routinely used as cheap detectors to measure the degree of poisoning ions in water

Strong excitons in novel two-dimensional crystals: Silicane and germanane

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Work function, deformation potential, and collapse of Landau levels in strained graphene and silicene

We perform a systematic {\it ab initio} study of the work function and its uniform strain dependence for graphene and silicene for both tensile and compressive strains. The Poisson ratios associated with armchair and zigzag strains are also computed. Based on these results, we obtain the deformation potential, crucial for straintronics, as a function of the applied strain. Further, we propose a particular experimental setup with a special strain configuration that generates only the electric field, while the pseudomagnetic field is absent. Then, applying a real magnetic field, one should be able to realize experimentally the spectacular phenomenon of the collapse of Landau levels in graphene or related two-dimensional materials.Comment: 9 pages, 7 figures; final version published in PR

Optical properties of flavin mononucleotide: A QM/MM study of protein environment effects

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Side-dependent electron escape from graphene- and graphane-like SiC layers

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Engineering Silicon Nanocrystals: Theoretical study of the effect of Codoping with Boron and Phosphorus

We show that the optical and electronic properties of nanocrystalline silicon can be efficiently tuned using impurity doping. In particular, we give evidence, by means of ab-initio calculations, that by properly controlling the doping with either one or two atomic species, a significant modification of both the absorption and the emission of light can be achieved. We have considered impurities, either boron or phosphorous (doping) or both (codoping), located at different substitutional sites of silicon nanocrystals with size ranging from 1.1 nm to 1.8 nm in diameter. We have found that the codoped nanocrystals have the lowest impurity formation energies when the two impurities occupy nearest neighbor sites near the surface. In addition, such systems present band-edge states localized on the impurities giving rise to a red-shift of the absorption thresholds with respect to that of undoped nanocrystals. Our detailed theoretical analysis shows that the creation of an electron-hole pair due to light absorption determines a geometry distortion that in turn results in a Stokes shift between adsorption and emission spectra. In order to give a deeper insight in this effect, in one case we have calculated the absorption and emission spectra going beyond the single-particle approach showing the important role played by many-body effects. The entire set of results we have collected in this work give a strong indication that with the doping it is possible to tune the optical properties of silicon nanocrystals.Comment: 14 pages 19 figure