L.Z. Sun

Raman scattering and high temperature ferromagnetism of Mn-doped ZnO nanoparticles

Raman scattering has been used to study the influence of manganese, an effective dopant to obtain ZnO diluted magnetic semiconductors, on the lattice dynamics of ZnO. It is found that Mn doping increases the lattice defects and induces two Raman vibration modes of 275 and 526cm−1. On the other hand, high temperature (TC higher than 350K) ferromagnetism is observed in Zn1−xMnxO (x⩽0.02) nanoparticles. It is found that the ferromagnetism of Zn1−xMnxO nanoparticles is strongly related to defects in ZnO.

Magnetic Properties of Single Transition-Metal Atom Absorbed Graphdiyne and Graphyne Sheet from DFT+U Calculations

The electronic and magnetic properties of single 3d transition-metal (TM) atom (V, Cr, Mn, Fe, Co, and Ni) adsorbed graphdiyne (GDY) and graphyne (GY) are systematically studied using density functional theory (DFT). It is found that the electronic structures of TM-GDY/GY are sensitive to the value of the on-site Coulomb energy for the TM 3d orbital. It is crucial to use DFT+U method and accurately account for the electron correlation in the calculations. By using linear response method, we are able to determine the Ueff value for all TM adatom. We find that the adsorption of TM atom not only efficiently modulates the electronic structures of GDY/GY system but also introduces excellent magnetic properties, such as spin-polarized half-semiconductor. Such modulation originates from the charge transfer between TM adatom and GDY/GY sheet as well as the electron redistribution of the TM intra-atomic s, p, and d orbitals. Our results indicate that the TM adsorbed GDY/GY are excellent candidates for spintronics.

Improved ferroelectric properties of bismuth titanate films by Nd and Mn cosubstitution

Thin films of Nd and Mn cosubstituted bismuth titanate, i.e., Bi3.15Nd0.85(Ti3−xMnx)O12 (BNTM) (x=0, 0.005, 0.01, 0.03, 0.05, and 0.1), were fabricated on Pt∕Ti∕SiO2∕Si(100) substrates at 700°C by a chemical solution deposition technique. The structures of the films were analyzed using x-ray diffraction and Raman spectroscopy. These films possessed preferred (117) and (00l)-oriented polycrystalline structures. The ferroelectric properties of BNTM films were systematically investigated as a function of the Mn content. It is found that a low concentration substitution with manganese ions in Bi3.15Nd0.85Ti3O12 greatly enhances the remnant polarization (2Pr) and reduces the coercive field (2Ec) of the film. The 2Pr and 2Ec are 78μC∕cm2 and 205kV∕cm, respectively. No fatigue phenomenon is also observed for the BNTM film with x=0.01 up to 1.5×1010 switching cycles.

Nanoindentation models and Young's modulus of monolayer graphene: A molecular dynamics study

We studied the nanoindentation of monolayer graphene by molecular dynamics simulations. It is found that the response of graphene to indentation is deflection dependent. In small deflection range, the response obeys point load model, while large-deflection indentation follows the sphere load model. Hence, we proposed to make sectional fittings and use different response models in different deflection ranges. In this way, a consistent Youngs modulus is obtained that is almost independent of the size ratio of intender to graphene and the pretensions of graphene. The calculated Youngs modulus is about 1.00 TPa, in good agreement with the experiments.

Molecular dynamics study of ripples in graphene nanoribbons on 6H-SiC(0001): Temperature and size effects

Using the classical molecular dynamics and the simulated annealing techniques, we show that monolayer graphene nanoribbons (GNRs) on 6H-SiC(0001) surface form atomic scale rippled structures. From the analysis of atomic configurations, two different types of rippled structures in GNRs can be identified, namely, the periodic rippled structure at room temperature or even at lower temperatures and random ripples at high temperatures. The dependence of microscopic roughness of the ripples on temperature and size are studied through analyzing the covalent bonding inhomogeneities in bond-length and bond-angle distributions. Our results provide atomic-level information about the rippled GNRs on SiC substrate, which is useful not only for understanding the structure and stability of monolayer GNRs but also for future applications of GNRs in nanoelectronics.

Magnetic Exchange Coupling and Anisotropy of 3d Transition Metal Nanowires on Graphyne

Applying two-dimensional monolayer materials in nanoelectronics and spintronics is hindered by a lack of ordered and separately distributed spin structures. We investigate the electronic and magnetic properties of one-dimensional zigzag and armchair 3d transition metal (TM) nanowires on graphyne (GY), using density functional theory plus Hubbard U (DFT + U). The 3d TM nanowires are formed on graphyne (GY) surfaces. TM atoms separately and regularly embed within GY, achieving long-range magnetic spin ordering. TM exchange coupling of the zigzag and armchair nanowires is mediated by sp-hybridized carbon, and results in long-range magnetic order and magnetic anisotropy. The magnetic coupling mechanism is explained by competition between through-bond and through-space interactions derived from superexchange. These results aid the realization of GY in spintronics.

Asymmetric transport in asymmetric T-shaped graphene nanoribbons

We propose an asymmetric T-shaped graphene nanoribbon (TGNR) that shows peculiar transport properties. In the vicinity of the Fermi level, the electron transmissions from the vertical graphene nanoribbon (GNR) to the two ends of the horizontal GNR are highly asymmetric. The electrons mostly transmit to one horizontal arm while are blocked by the other one. It is originated from the local asymmetric couplings between the intersection of the junction and the two horizontal arms. The asymmetric transport is very robust, even the T-shaped junction has a large size. Thus the asymmetric TGNR can be served as important components of nanocircuits.

Transport properties of corrugated graphene nanoribbons

The transport properties of the devices made by corrugated graphene nanoribbons were investigated using the density functional theory in combination with the nonequilibrium Green’s function method. We find that the transport properties of the zigzag graphene nanoribbons (ZGNRs) with arched corrugation are similar to the flat one, while the transmission of the ZGNRs with step-shaped corrugation is greatly depressed. As for the armchair graphene nanoribbons (AGNRs), arched corrugation enlarges the transmission gap and the threshold voltage of the device. Moreover, the open currents of AGNRs are significantly depressed by both stepped and arched corrugation.

High temperature spin-polarized semiconductivity with zero magnetization in two-dimensional Janus MXenes

Searching for two-dimensional (2D) materials with room-temperature magnetic order and high spin-polarization is essential for the development of next-generation nanospintronic devices. A new class of 2D magnetic materials with high Neel temperature, fully compensated antiferromagnetic order (zero magnetization) and completely spin-polarized semiconductivity is proposed for the first time. Based on the density functional theory calculations, we predict these properties for asymmetrically functionalized MXenes (Janus Cr2C) – Cr2CXX′ (X, X′ = H, F, Cl, Br, OH). The valence and conduction bands in these materials are made up of opposite spin channels and they can behave as bipolar magnetic semiconductors with zero magnetization. A Neel temperature as high as 400 K has been found for Cr2CFCl, Cr2CClBr, Cr2CHCl, Cr2CHF, and Cr2CFOH materials. Remarkably, the spin carrier orientation and induced transition from bipolar magnetic semiconductors to half-metal antiferromagnets can be easily controlled by electron or hole doping. The band gap of Janus MXenes can be effectively tuned by the selection of a pair of chemical elements/functional groups terminating the upper and the lower surfaces. The spin-polarized semiconductivity with zero magnetism is preserved when MXenes are put on the SiC(0001) support. The results presented herein open a new road towards the construction of 2D high-temperature spin-polarized materials with antiferromagnetism potentially suitable for spintronic applications.

Structure, stability and electronic properties of tricycle type graphane

We propose a new allotrope of graphane, named as tricycle graphane, with a 4up/2down UUUDUD hydrogenation in each hexagonal carbon ring, which is different from previously proposed allotropes with UUDUUD (boat-1) and UUUUDD (boat-2) types of hydrogenation. Its stability and electronic structures are systematically studied using first-principles method. We find that the tricycle graphane is a stable phase in between the previously proposed chair and stirrup allotropes. Its electronic properties are very similar to those of chair, stirrup, boat-1 , boat-2, and twist-boat allotropes. The negative Gibbs free energy of tricycle graphane is -91 meV/atom, which very close to that of the most stable chair one (-103 meV/atom). Thus, this new two-dimensional hydrocarbon may be produced in the process of graphene hydrogenation with a relative high probability compared to other conformers.