Graphene-analogous low-dimensional materials

We present a study of mechanical, electronic and magnetic properties of two-dimensional (2D), monolayer of silicon carbide (SiC) in honeycomb structure and its quasi-one-dimensional (quasi-1D) armchair nanoribbons using first-principles plane-wave method. In order to reveal dimensionality effects, a brief study of three-dimensional (3D) bulk and 1D atomic chain of SiC are also included. Calculated bond-lengths, cohesive energies, charge transfers and band gaps display a clear dimensionality effect. The stability analysis based on the calculation of phonon frequencies indicates that 2D SiC monolayer is stable in planar geometry. We found that 2D SiC monolayer in honeycomb structure and its bare and hydrogen passivated nanoribbons are ionic, nonmagnetic, wide band gap semiconductors. The band gap is further increased upon self-energy corrections. The mechanical properties are investigated using the strain energy calculations. The effect of various vacancy defects, adatoms, and substitutional impurities on electronic and magnetic properties in 2D SiC monolayer and in its armchair nanoribbons is also investigated. Some of these vacancy defects and impurities, which are found to influence physical properties and attain magnetic moments, can be used to functionalize SiC honeycomb structures.

/pdf/first-principles-study-of-defects-and-adatoms-in-silicon-4iblsypo1m.pdf

First-principles study of defects and adatoms in silicon carbide honeycomb structures

Inspired by the success of graphene, various two dimensional (2D) structures in free standing (FS) (hypothetical) form and on different substrates have been proposed recently. Silicene, a silicon counterpart of graphene, is predicted to possess massless Dirac fermions and to exhibit an experimentally accessible quantum spin Hall effect. Since the effective spin-orbit interaction is quite significant compared to graphene, buckling in silicene opens a gap of 1.55 meV at the Dirac point. This band gap can be further tailored by applying in plane stress, an external electric field, chemical functionalization and defects. In this topical theoretical review, we would like to explore the electronic, magnetic and optical properties, including Raman spectroscopy of various important derivatives of monolayer and bilayer silicene (BLS) with different adatoms (doping). The magnetic properties can be tailored by chemical functionalization, such as hydrogenation and introducing vacancy into the pristine planar silicene. Apart from some universal features of optical absorption present in all these 2D materials, the study on reflectivity modulation with doping (Al and P) concentration in silicene has indicated the emergence of some strong peaks having the robust characteristic of a doped reflective surface for both polarizations of the electromagnetic (EM) field. Besides this, attempts will be made to understand the electronic properties of silicene from some simple tight-binding Hamiltonian. We also point out the importance of shape dependence and optical anisotropy properties in silicene nanodisks and establish that a zigzag trigonal possesses the maximum magnetic moment. We also suggest future directions to be explored to make the synthesis of silicene and its various derivatives viable for verification of theoretical predictions. Although this is a fairly new route, the results obtained so far from experimental and theoretical studies in understanding silicene have shown enough significant promising features to open a new direction in the silicon industry, silicon based nano-structures in spintronics and in opto-electronic devices.

A theoretical review on electronic, magnetic and optical properties of silicene.

Spintronic devices are very important for futuristic information technology. Suitable materials for such devices should have half-metallic properties so that only one spin passes through the device. In particular, organic half metals have the advantage that they may be used for flexible devices and have a long spin-coherence length. We predict that the one-dimensional infinite chromium porphyrin array, which we call Cr–PA∞, shows half-metallic behavior when the spins on the chromium atoms are in a parallel alignment. Since the chromium atoms are separated by a large distance (>8 A), the coupling between spins is small and thus their directions can be readily controlled by an external magnetic field. In the ferromagnetic state, the band gap for major spin electrons is 0.30 eV, while there is no band gap for the minor spin electrons, thus reflecting the half-metallic property. This unique property originates from the high spin state of Cr which results in the spin asymmetry of the conduction band in Cr–PA∞....

Chromium Porphyrin Arrays As Spintronic Devices

Metal-organic frameworks (MOFs) and ionic liquids (ILs) represent promising materials for adsorption separation. ILs incorporated into MOF materials (denoted as IL/MOF composites) have been developed, and IL/MOF composites combine the advantages of MOFs and ILs to achieve enhanced performance in the adsorption-based separation of fluid mixtures. The designed different ILs are introduced into the various MOFs to tailor their functional properties, which affect the optimal adsorptive separation performance. In this Perspective, the rational fabrication of IL/MOF composites is presented, and their functional properties are demonstrated. This paper provides a critical overview of an emergent class of materials termed IL/MOF composites as well as the recent advances in the applications of IL/MOF composites as adsorbents or membranes in fluid separation. Furthermore, the applications of IL/MOF in adsorptive gas separations (CO2 capture from flue gas, natural gas purification, separation of acetylene and ethylene, indoor pollutants removal) and liquid separations (separation of bioactive components, organic-contaminant removal, adsorptive desulfurization, radionuclide removal) are discussed. Finally, the existing challenges of IL/MOF are highlighted, and an appropriate design strategy direction for the effective exploration of new IL/MOF adsorptive materials is proposed.

Ionic Liquids Functionalized MOFs for Adsorption.

A first-principles investigation on the electronic properties of the silicon carbon nanoribbons (SiC NRs) having zigzag-shaped edges passivated by hydrogen with widths up to 1.7 nm is presented. It is found that, for the zigzag SiC NRs wider than 0.6 nm, the ground state is a ferrimagnetic state that has two different direct band gaps for the spin-up and the spin-down channels near the X point, and thus it is semiconducting instead of half metallic. We also found that the ferromagnetic (FM) state is metallic and has higher energy than the ferrimagnetic state for very narrow zigzag SiC NRs, though the energies of the FM metallic state and the ferrimagnetic semiconducting state are almost equivalent as the width increases. Furthermore, we found that the energies of nonmagnetic semiconducting states that have only one direct band gap were much higher than those of the FM and the ferrimagnetic states. On the other hand, the zigzag SiC NRs narrower than 0.6 nm have only a nonmagnetic semiconducting state that ...

Band Structures of Narrow Zigzag Silicon Carbon Nanoribbons

A first principles investigation of the electronic properties of narrow silicon carbon nanoribbons (SiC NRs) having zigzag-shaped edges passivated by hydrogen is presented. It is found that the zigzag SiC NRs exhibit interesting behavior. When an external transverse electric field is applied, the zigzag SiC NRs are converted to ferromagnetic metal from magnetic semiconductor. Interestingly, the magnetization direction depends on the field direction; i.e., the field direction is reversed, and the magnetization direction inverses. Thus, the ZSiC NRs may be utilized for spintronic devices by rendering the enhanced magnetization and changing the spin orientation.

Electrical Control of Magnetization in Narrow Zigzag Silicon Carbon Nanoribbons

By means of first-principles calculations we predict that it is possible to manipulate the magnetization and magnetization direction in narrow zigzag silicon carbon nanoribbons (ZSiC NRs) by carrier (hole and electron) doping. Without doping, the ground state of the ZSiC NRs wider than 0.6 nm is ferrimagnetic with local magnetic moments at the edge atoms C and Si that are passivated by the hydrogen atoms, and their orientations are parallel at each zigzag edge and are antiparallel between the two edges. Consequently, the magnetic moment per cell of the ZSiC NR is almost zero. It is found that the hole doping enhances the local magnetic moment at the edge C atoms, but weakens the local magnetic moment at the edge Si atoms. As a result, the ZSiC NR is magnetized, and the magnetization direction conforms to the local magnetic moment at the edge C atoms. In contrast, the electron doping weakens the local magnetic moment at the edge C atoms, while it enhances the local magnetic moment at the edge Si atoms. As ...

Spin Controlling in Narrow Zigzag Silicon Carbon Nanoribbons by Carrier Doping

Modification of LiNi0.8Co0.1Mn0.1 Cathode with AI-Screened LiPO3 to Enhance Interfacial Stability and Ionic Dynamics

Lithium metal batteries have been considered as one of the most promising next-generation power-support devices due to their high specific energy and output voltage. However, the uncontrollable side-reaction and lithium dendrite growth lead to the limited serving life and hinder the practical application of lithium metal batteries. Here, a tri-monomer copolymerized gel polymer electrolyte (TGPE) with a cross-linked reticulation structure was prepared by introducing a cross-linker (polyurethane group) into the acrylate-based in situ polymerization system. The soft segment of polyurethane in TGPE enables the far migration of lithium ions, and the -NH forms hydrogen bonds in the hard segment to build a stable cross-linked framework. This system hinders anion migration and leads to a high Li+ migration number ( t Li + $$ {t}_{{\mathrm{Li}}^{+}} $$ = 0.65), which achieves uniform lithium deposition and effectively inhibits lithium dendrite growth. As a result, the assembled symmetric cell shows robust reversibility over 5500 h at a current density of 1 mA cm−2. The LFP¦¦TGPE¦¦Li cell has a capacity retention of 89.8% after cycling 800 times at a rate of 1C. In summary, in situ polymerization of TGPE electrolytes is expected to be a candidate material for high-energy-density lithium metal batteries. 

https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/eem2.12497

In Situ High‐performance Gel Polymer Electrolyte with Dual‐reactive Cross‐linking for Lithium Metal Batteries

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