Structure and vibrational spectra of carbon clusters in SiC

The electronic, structural and vibrational properties of small carbon interstitial and antisite clusters are investigated by ab initio methods in 3C and 4H-SiC. The defects possess sizable dissociation energies and may be formed via condensation of carbon interstitials, e.g. generated in the course of ion implantation. All considered defect complexes possess localized vibrational modes (LVM's) well above the SiC bulk phonon spectrum. In particular, the compact antisite clusters exhibit high-frequency LVM's up to 250meV. The isotope shifts resulting from a_{13}C enrichment are analyzed. In the light of these results, the photoluminescence centers D_{II} and P-U are discussed. The dicarbon antisite is identified as a plausible key ingredient of the D_{II}-center, whereas the carbon split-interstitial is a likely origin of the P-T centers. The comparison of the calculated and observed high-frequency modes suggests that the U-center is also a carbon-antisite based defect.Comment: 15 pages, 6 figures, accepted by Phys. Rev.

Carbon antisite clusters in SiC: a possible pathway to the D_{II} center

The photoluminescence center D_{II} is a persistent intrinsic defect which is common in all SiC polytypes. Its fingerprints are the characteristic phonon replicas in luminescence spectra. We perform ab-initio calculations of vibrational spectra for various defect complexes and find that carbon antisite clusters exhibit vibrational modes in the frequency range of the D_{II} spectrum. The clusters possess very high binding energies which guarantee their thermal stability--a known feature of the D_{II} center. The di-carbon antisite (C_{2})_{Si} (two carbon atoms sharing a silicon site) is an important building block of these clusters.Comment: RevTeX 4, 6 pages, 3 figures Changes in version 2: Section headings, footnote included in text, vibrational data now given for neutral split-interstitial, extended discussion of the [(C_2)_Si]_2 defect incl. figure Changes version 3: Correction of binding energy for 3rd and 4th carbon atom at antisite; correction of typo

Infrared phonons and specific heat in Ba3Cr2O8

We report on the phonon spectrum of Ba3Cr2O8 determined by infrared spectroscopy, and on specific heat measurements across the Jahn-Teller transition in magnetic fields up to 9 T. Phonon modes split below the Jahn-Teller transition, which occurs at T_{JT} = 70 K as detected by specific heat measurements. The field-dependent specific heat data is analyzed in terms of the contributions from lattice, magnetic and orbital degrees of freedom. In contrast to the isostructural compound Sr3Cr2O8 our analysis does not indicate the existence of orbital fluctuations below the Jahn-Teller transition in Ba3Cr2O8.Comment: 5 pages, 4 figure

Boundary States in Graphene Heterojunctions

A new type of states in graphene-based planar heterojunctions has been studied in the envelope wave function approximation. The condition for the formation of these states is the intersection between the dispersion curves of graphene and its gap modification. This type of states can also occur in smooth graphene-based heterojunctions.Comment: 5 pages, 3 figure

The growth exponent for planar loop-erased random walk

We give a new proof of a result of Kenyon that the growth exponent for loop-erased random walks in two dimensions is 5/4. The proof uses the convergence of LERW to Schramm-Loewner evolution with parameter 2, and is valid for irreducible bounded symmetric random walks on any two-dimensional discrete lattice.Comment: 62 pages, 7 figures; fixed typos, added reference

Tailoring Cu Electrodes for Enhanced CO 2 Electroreduction through Plasma Electrolysis in Non‐Conventional Phosphorus‐Oxoanion‐Based Electrolytes

This study presents a green, ultra-fast, and facile technique for the fabrication of micro/nano-structured and porous Cu electrodes through in-liquid plasma electrolysis using phosphorous-oxoanion-based electrolytes. Besides the preferential surface faceting, the Cu electrodes exhibit unique surface structures, including octahedral nanocrystals besides nanoporous and microporous structures, depending on the employed electrolyte. The incorporation of P-atoms into the Cu surfaces is observed. The modified Cu electrodes display increased roughness, leading to higher current densities for CO2 electroreduction reaction. The selectivity of the modified Cu electrodes towards C2 products is highest for the Cu electrodes treated in Na2HPO3 and Na3PO4 electrolytes, whereas those treated in Na2H2PO2 produce the most H2. The Cu electrode treated in Na3PO4 produces ethylene (23 %) at −1.1 V vs. RHE, and a comparable amount of acetaldehyde (15 %) that is typically observed for Cu(110) single crystals. The enhanced selectivity is attributed to several factors, including the surface morphology, the incorporation of phosphorus into the Cu structure, and the formation of Cu(110) facets. Our results not only advance our understanding of the influence of the electrolyte\u27s nature on the plasma electrolysis of Cu electrodes, but also underscores the potential of in-liquid plasma treatment for developing efficient Cu electrocatalysts for sustainable CO2 conversion

Angle-resolved photoemission spectra of graphene from first-principles calculations

Angle-resolved photoemission spectroscopy (ARPES) is a powerful experimental technique for directly probing electron dynamics in solids. The energy vs. momentum dispersion relations and the associated spectral broadenings measured by ARPES provide a wealth of information on quantum many-body interaction effects. In particular, ARPES allows studies of the Coulomb interaction among electrons (electron-electron interactions) and the interaction between electrons and lattice vibrations (electron-phonon interactions). Here, we report ab initio simulations of the ARPES spectra of graphene including both electron-electron and electron-phonon interactions on the same footing. Our calculations reproduce some of the key experimental observations related to many-body effects, including the indication of a mismatch between the upper and lower halves of the Dirac cone

Structure of the silicon vacancy in 6H-SiC after annealing identified as the carbon vacancy–carbon antisite pair

We investigated radiation-induced defects in neutron-irradiated and subsequently annealed 6H-silicon carbide (SiC) with electron paramagnetic resonance (EPR), the magnetic circular dichroism of the absorption (MCDA), and MCDA-detected EPR (MCDA-EPR). In samples annealed beyond the annealing temperature of the isolated silicon vacancy we observed photoinduced EPR spectra of spin S=1 centers that occur in orientations expected for nearest neighbor pair defects. EPR spectra of the defect on the three inequivalent lattice sites were resolved and attributed to optical transitions between photon energies of 999 and 1075 meV by MCDA-EPR. The resolved hyperfine structure indicates the presence of one single carbon nucleus and several silicon ligand nuclei. These experimental findings are interpreted with help of total energy and spin density data obtained from the standard local-spin density approximation of the density-functional theory, using relaxed defect geometries obtained from the self-consistent charge density-functional theory based tight binding scheme. We have checked several defect models of which only the photoexcited spin triplet state of the carbon antisite–carbon vacancy pair (CSi-VC) in the doubly positive charge state can explain all experimental findings. We propose that the (CSi-VC) defect is formed from the isolated silicon vacancy as an annealing product by the movement of a carbon neighbor into the vacancy

Symmetry Breaking in Few Layer Graphene Films

Recently, it was demonstrated that the quasiparticle dynamics, the layer-dependent charge and potential, and the c-axis screening coefficient could be extracted from measurements of the spectral function of few layer graphene films grown epitaxially on SiC using angle-resolved photoemission spectroscopy (ARPES). In this article we review these findings, and present detailed methodology for extracting such parameters from ARPES. We also present detailed arguments against the possibility of an energy gap at the Dirac crossing ED.Comment: 23 pages, 13 figures, Conference Proceedings of DPG Meeting Mar 2007 Regensburg Submitted to New Journal of Physic

Superlattice Based on Graphene on a Strip Substrate

A graphene-based superlattice formed due to the periodic modulation of the band gap has been investigated. Such a modulation is possible in graphene deposited on a strip substrate made of silicon oxide and hexagonal boron nitride. The advantages and some possible problems in the superlattice under consideration are discussed. A model describing such a superlattice is proposed and the dispersion relation between the energy and momentum of carriers has been obtained using the transfer matrix method within this model.Comment: 6 pages, 3 figure