Doping of 3d Transition Metals o n Monolayer o f Graphene a nd Borophene

We Study the doping of various metallic 3d transition metal (TM) atoms like iron (Fe), Cobalt (Co), Copper (Cu) and Nickel (Ni) on monolayer of the borophene and graphene. These 2D layers show energy dispersion and metalloid properties because its band gap is very less or near to zero. We explored borophene is semi-metallic with the titled Dirac cone and graphene is semi metallic whose conduction and valence bands meets at Dirac cone. We analyzed the adsorption of 3d transition metal (TM) on the 2D layers through density functional theory (DFT) based calculations. In this paper, we observed the most suitable and acceptable adsorption site for each adatom, and calculated the binding energy per atom, density of states and magnetic moment of resulting borophene and graphene-adatom system. Here, we find that Nickel (Ni) is perfect as electron doping and iron (Fe) is the most effective for magnetically doped borophene. In the case of graphene we find that Co is most suitable for magnetically doping and Cu is best for electron doping.

Детерминизм локального атомного упорядочения в монослоях золота в формировании их электронной структуры

The total and partial densities of electronic states of gold monolayer structures of different symmetry are calculated by the quantum mechanical calculations methods in the DFT approximation. It is shown that the first coordination sphere is determinant in the formation of the fine structure and the extent of the valence bands of the monolayer gold structures under study. The peaks splitting of the TDOS curve, which leads to its finer structure, is influenced not only by the lengths of interatomic bonds but also by the mutual arrangement of atoms. The influence of long-range interactions on the electronic structure of gold monolayers has been established. For example, for the (110) plane, a change in the atomic ordering in the third coordination sphere as a result of the introduction of a vacancy leads to noticeable changes in the TDOS curve, which indicates either a significant role of the atoms of the third coordination sphere or a significant redistribution of the interaction of d-orbitals of different symmetries of close neighbours. A correlation between the packing density, as well as the number of neighbours in the first coordination sphere, and the width of the energy band of gold monolayers has been established.

Time Evolution of the Position Operators in a Bilayer Graphene

In this work, the researchers mainly focus on the trembling motion which is known as Zitterbewegung in a bilayer grapheme. This is effectively achieved by means of the long-wave approximation. That is, the Heisenberg representation is ultimately employed in order to derive the analytical expression concerning the expectation value related to the position operator along the longitudinal and transversal orientation, which describes the motion concerning the electronic wave packet inside the bilayer graphene. Parameters’ numbers are considered to explicate the packet of Gaussian wave, including the polarization of initial pseudo-spin as well as the wave number of the initial carrier number along with the localized wave packet’s width along the longitudinal as well as transversal orientation. Consequently, the researchers show that the obvious oscillation in position operator can be effectively controlled not only by what is known as the initial parameters concerning the wave packet. Rather, it can mainly be controlled by selecting the localized quantum state’s components. Furthermore, the interference’s analysis between the conduction as well as valence bands concerning quantum states is really emphasized as the ability of what can be described as the transient’s emergence, or in a sense, aperiodic temporal oscillations concerning the average value of position operator in the bilayer graphene.

Searching for a promising topological Dirac nodal-line semimetal by angle resolved photoemission spectroscopy

Topological semimetals, in which conduction and valence bands cross each other at either discrete points or along a closed loop with symmetry protected in the momentum space, exhibited great potential in applications of optical devices as well as heterogeneous catalysts or antiferromagnetic spintronics, especially when the crossing points/lines matches Fermi level (EF). It is intriguing to find the “ideal” topological semimetal material, in which has a band structure with Dirac band-crossing located at EF without intersected by other extraneous bands. Here, by using angle resolved photoemission spectroscopy (ARPES), we investigate the band structure of the so-called “square-net” topological material ZrGeS. The Brillouin zone (BZ) mapping shows the Fermi surface (FS) of ZrGeS is composed by a diamond-shaped nodal line loop at the center of BZ and small electron-like Fermi pockets around X point. The Dirac nodal line band-crossing located right at EF, and shows clearly the linear Dirac band dispersions within a large energy range >1.5 eV below EF, without intersected with other bands. The obtained Fermi velocities and effective masses along Γ-X, Γ-M and M-X high symmetry directions were 4.5 ~ 5.9 eV•Å and 0 ~ 0.50 me, revealing an anisotropic electronic property. Our results suggest that ZrGeS, as a promising topological nodal line semimetal (TNLSM), could provide a promising platform to investigate the Dirac-fermions related physics and the applications of topological devising.

Calculation of discrete and resonant states of Coulomb acceptor in HgCdTe alloys

The energies and wavefunctions of both localized and resonant states are calculated for Coulomb acceptor in narrow-gap HgCdTe alloys with cadmium mole fraction from 0 to 30%. The simulation is performed with scattering matrix method within a spherically-symmetric three-band Kane model that takes into account the conduction band and two valence bands. The energies of both localized and resonant states are determined using the localization rate magnitude, introduced in this work.

Contact spacing controls the on-current for all-carbon field effect transistors

All-carbon field-effect transistors, which combine carbon nanotubes and graphene hold great promise for many applications such as digital logic devices and single-photon emitters. However, the understanding of the physical properties of carbon nanotube (CNT)/graphene hybrid systems in such devices remained limited. In this combined experimental and theoretical study, we use a quantum transport model for field-effect transistors based on graphene electrodes and CNT channels to explain the experimentally observed low on currents. We find that large graphene/CNT spacing and short contact lengths limit the device performance. We have also elucidated in this work the experimentally observed ambipolar transport behavior caused by the flat conduction- and valence-bands and describe non-ideal gate-control of the contacts and channel region by the quantum capacitance of graphene and the carbon nanotube. We hope that our insights will accelerate the design of efficient all-carbon field-effect transistors.