First-principle study of the electronic structure of layered Cu2Se.

Copper selenide (Cu2Se) has attracted significant attention due to the extensive applications in thermoelectric and optoelectronic devices over the last few decades. Among various phase structures of Cu2Se, layered Cu2Se exhibits unique properties, such as purely thermal phase transition, high carrier mobility, high optical absorbance and high photoconductivity. Herein, we carry out a systematic investigation for the electronic structures of layered Cu2Se with several exchange-correlation functionals at different levels through first-principle calculations. It can be found that the electronic structures of layered Cu2Se are highly sensitive to the choice of functionals, and the correction of on-site Coulomb interaction also has a noticeable influence. Comparing with the results calculated with hybrid functional and G0W0method, it is found that the electronic structures calculated with LDA +Ufunctional are relatively accurate for layered Cu2Se. In addition, the in-plane biaxial strain can lead to the transition of electronic properties from metal to semiconductor in the layered Cu2Se, attributed to the change of atomic orbital hybridization. Furthermore, we explore the spin-orbit coupling (SOC) effect of Cu2Se and find that the weak SOC effect on electronic structures mainly results from spatial inversion symmetry of Cu2Se. These findings provide valuable insights for further investigation on this compound.

Novel two-dimensional magnets with an in-plane auxetic effect.

The auxetic effect in two-dimensional (2D) materials can not only enhance their mechanical properties but also brings additional tunability of their physical properties. Here, we employ density-functional-theory calculations to report on a class of auxetic 2D magnets, namely, the squarely packed transition metal dichlorides MCl2 (M = Ti, V, Mn, Fe, Co, Ni). These magnets are dynamically stable and exhibit an intrinsic in-plane auxetic effect. Meanwhile, the transition metal disulfides MS2 (M = V, Cr, Mn) with the same crystal structure exhibit a positive Poisson's ratio. This indicates that the auxetic effect in MCl2 is not merely dominated by the crystal structure. We attribute the occurrence of such auxetic behavior to the weak bond stiffness governed by electronic coupling between nearest-neighboring atoms. We find that magnetic ordering of 2D magnets with an auxetic effect is robust under external strain due to the protection of super-exchange interaction coming from the auxetic effect. Super-exchange interaction is sensitive to the symmetry of the crystal structure while the auxetic effect can mitigate the variation of such symmetry. The abundant magnetic properties in combination with the auxetic effect exhibit potential for novel nanodevice applications.

Collective Magnetic Behavior in Vanadium Telluride Induced by Self-Intercalation.

Self-intercalation of native magnetic atoms within the van der Waals (vdW) gap of layered two-dimensional (2D) materials provides a degree of freedom to manipulate magnetism in low-dimensional systems. Among various vdW magnets, the vanadium telluride is an interesting system to explore the interlayer order-disorder transition of magnetic impurities due to its flexibility in taking nonstoichiometric compositions. In this work, we combine high-resolution scanning transmission electron microscopy (STEM) analysis with density functional theory (DFT) calculations and magnetometry measurements, to unveil the local atomic structure and magnetic behavior of V-rich V1+xTe2 nanoplates with embedded V3Te4 nanoclusters grown by chemical vapor deposition (CVD). The segregation of V intercalations locally stabilizes the self-intercalated V3Te4 magnetic phase, which possesses a distorted 1T'-like monoclinic structure. This phase transition is controlled by the electron doping from the intercalant V ions. The magnetic hysteresis loops show that the nanoplates exhibit superparamagnetism, while the temperature-dependent magnetization curves evidence a collective superspin-glass magnetic behavior of the nanoclusters at low temperature. Using four-dimensional (4D) STEM diffraction imaging, we reveal the formation of collective diffuse magnetic domain structures within the sample under the high magnetic fields inside the electron microscope. Our results shed light on the studies of dilute magnetism at the 2D limit and on strategies for the manipulation of magnetism for spintronic applications.

Observation of an Incommensurate Charge Density Wave in Monolayer TiSe_{2}/CuSe/Cu(111) Heterostructure.

TiSe_{2} is a layered material exhibiting a commensurate (2×2×2) charge density wave (CDW) with a transition temperature of ∼200 K. Recently, incommensurate CDW in bulk TiSe_{2} draws great interest due to its close relationship with the emergence of superconductivity. Here, we report an incommensurate superstructure in monolayer TiSe_{2}/CuSe/Cu(111) heterostructure. Characterizations by low-energy electron diffraction and scanning tunneling microscopy show that the main wave vector of the superstructure is ∼0.41a^{*} or ∼0.59a^{*} (here a^{*} is in-plane reciprocal lattice constant of TiSe_{2}). After ruling out the possibility of moiré superlattices, according to the correlation of the wave vectors of the superstructure and the large indirect band gap below the Fermi level, we propose that the incommensurate superstructure is associated with an incommensurate charge density wave (I-CDW). It is noteworthy that the I-CDW is robust with a transition temperature over 600 K, much higher than that of commensurate CDW in pristine TiSe_{2}. Based on our data and analysis, we present that interface effect may play a key role in the formation of the I-CDW state.

A Molecular Communication Detection Method for the Deformability of Erythrocyte Membrane in Blood Vessels.

Molecular communication (MC) inspired drug delivery holds considerable promise as a new design for targeted therapy with high efficiency and minimal toxicity. The process of drug delivery can be modelled in a blood flow-based MC system, where nanoparticles (NPs) carry therapeutic agents through the blood vessel channels to the targeted diseased tissue. Most previous studies in the flow-based MC consider a Newtonian fluid with a laminar flow, which ignores the influence of red blood cells (RBCs). However, the nature of blood flow is a complex and non-Newtonian fluid composed of proteins, platelets, plasma and deformable cells, especially RBCs. The ability to change their shapes is essential to the proper functioning of RBCs in the microvasculature. Different shapes of RBCs have a great impact on the performance of blood flow. Changes in the properties and shapes of RBCs are often associated with different diseases, such as sickle cell anemia, diabetes, and malaria. Thus, it is highly important to establish a more realistic blood flow MC model considering the deformable cells. According to our previous study, the motion and adhesion of individual NPs are modelled through the Brownian adhesion dynamics. Subsequently, this paper establishes a particle-cell hybrid model in the flow-based MC, which focuses on the RBC deformation, aggregation, and dispersion in the blood suspension. Based on the state of the RBC deformation and aggregation in the vessels with different flow rates, this paper proposes a novel methodology for detecting the deformability of the cells. The blood state in terms of RBC deformability is determined by the difference in NPs' concentration at the receiving end., this paper sheds some light on the influence of RBCs on the motion of NPs, which provides new insights on the design of targeted drug delivery and the detection of vascular diseases.

Sizable Band Gap in Epitaxial Bilayer Graphene Induced by Silicene Intercalation.

Opening a band gap in bilayer graphene (BLG) is of significance for potential applications in graphene-based electronic and photonic devices. Here, we report the generation of a sizable band gap in BLG by intercalating silicene between BLG and Ru substrate. We first grow high-quality Bernal-stacked BLG on Ru(0001) and then intercalate silicene to the interface between the BLG and Ru, which is confirmed by low-energy electron diffraction and scanning tunneling microscopy. Raman spectroscopy shows that the G and 2D peaks of the intercalated BLG are restored to the freestanding-BLG features. Angle-resolved photoelectron spectroscopy measurements show that a band gap of about 0.2 eV opens in the BLG. Density functional theory calculations indicate that the large-gap opening results from a cooperative contribution of the doping and rippling/strain in the BLG. This work provides insightful understanding on the mechanism of band gap opening in BLG and enhances the potential of graphene-based device development.

Quasi-2D Transport and Weak Antilocalization Effect in Few-layered VSe2.

With strong spin-orbit coupling (SOC), ultrathin two-dimensional (2D) transitional metal chalcogenides (TMDs) are predicted to exhibit weak antilocalization (WAL) effect at low temperatures. The observation of WAL effect in VSe2 is challenging due to the relative weak SOC and three-dimensional (3D) transport nature in thick VSe2. Here, we report on the observation of quasi-2D transport and WAL effect in sublimed-salt-assisted low-temperature chemical vapor deposition (CVD) grown few-layered high-quality VSe2 nanosheets. The WAL magnitudes in magnetoconductance can be perfectly fitted by the 2D Hikami-Larkin-Nagaoka (HLN) equation in the presence of strong SOC, by which the spin-orbit scattering length lSO and phase coherence length lϕ have been extracted. The phase coherence length lϕ shows a power law dependence with temperature, lϕ∼ T-1/2, revealing an electron-electron interaction-dominated dephasing mechanism. Such sublimed-salt-assisted growth of high-quality few-layered VSe2 and the observation of WAL pave the way for future spintronic and valleytronic applications.

Efficient PbS/CdS co-sensitized solar cells based on TiO2 nanorod arrays.

Narrow bandgap PbS nanoparticles, which may expand the light absorption range to the near-infrared region, were deposited on TiO2 nanorod arrays by successive ionic layer adsorption and reaction method to make a photoanode for quantum dot-sensitized solar cells (QDSCs). The thicknesses of PbS nanoparticles were optimized to enhance the photovoltaic performance of PbS QDSCs. A uniform CdS layer was directly coated on previously grown PbS-TiO2 photoanode to protect the PbS from the chemical attack of polysulfide electrolytes. A remarkable short-circuit photocurrent density (approximately 10.4 mA/cm2) for PbS/CdS co-sensitized solar cell was recorded while the photocurrent density of only PbS-sensitized solar cells was lower than 3 mA/cm2. The power conversion efficiency of the PbS/CdS co-sensitized solar cell reached 1.3%, which was beyond the arithmetic addition of the efficiencies of single constituents (PbS and CdS). These results indicate that the synergistic combination of PbS with CdS may provide a stable and effective sensitizer for practical solar cell applications.

Annealing effect on Sb2S3-TiO2 nanostructures for solar cell applications.

Nanostructures composited of vertical rutile TiO2 nanorod arrays and Sb2S3 nanoparticles were prepared on an F:SnO2 conductive glass by hydrothermal method and successive ionic layer adsorption and reaction method at low temperature. Sb2S3-sensitized TiO2 nanorod solar cells were assembled using the Sb2S3-TiO2 nanostructure as the photoanode and a polysulfide solution as an electrolyte. Annealing effects on the optical and photovoltaic properties of Sb2S3-TiO2 nanostructure were studied systematically. As the annealing temperatures increased, a regular red shift of the bandgap of Sb2S3 nanoparticles was observed, where the bandgap decreased from 2.25 to 1.73 eV. At the same time, the photovoltaic conversion efficiency for the nanostructured solar cells increased from 0.46% up to 1.47% as a consequence of the annealing effect. This improvement can be explained by considering the changes in the morphology, the crystalline quality, and the optical properties caused by the annealing treatment.