Evaluating the diversity of circulating natural killer cells between active tuberculosis and latent tuberculosis infection.

Tuberculosis (TB) is a leading global public health problem; however, the mechanisms underlying the immunopathology of TB progression are not well understood. It is currently believed that Mycobacterium tuberculosis (Mtb) infection can modify natural killer (NK) cell phenotypic signatures. Hence, our study was designed to investigate the diversity of circulating NK cells in patients with different TB infection status. NK subsets, as well as their expression of activating and inhibitory receptors between active TB (ATB) and latent TB infection (LTBI) were evaluated. There were significant differences in NK cell phenotypes between ATB, LTBI and healthy controls. Notably, the proportion of KLRG1 in NK cells (P = 0.036), as well as in their subsets CD56DimCD16+ (P = 0.046) and CD27+ (P = 0.027) NK cells, increased significantly in LTBI group than in ATB group; while Mtb specific IFN-γ+CD56BrightCD16Dim NK cells expressed higher KLRG1 in ATB than in LTBI (P = 0.027). However, the expression of activating receptor NKG2D in NK subsets showed no significant difference among the study groups. Our results suggest that different TB infection status are coupled with the diversity of NK cell compartments, and the expression of KLRG1 in NK cells may be a specific phenotype that modulates the progression of TB from latent to active.

Linear Scaling of the Exciton Binding Energy versus the Band Gap of Two-Dimensional Materials.

The exciton is one of the most crucial physical entities in the performance of optoelectronic and photonic devices, and widely varying exciton binding energies have been reported in different classes of materials. Using first-principles calculations within the GW-Bethe-Salpeter equation approach, here we investigate the excitonic properties of two recently discovered layered materials: phosphorene and graphene fluoride. We first confirm large exciton binding energies of, respectively, 0.85 and 2.03 eV in these systems. Next, by comparing these systems with several other representative two-dimensional materials, we discover a striking linear relationship between the exciton binding energy and the band gap and interpret the existence of the linear scaling law within a simple hydrogenic picture. The broad applicability of this novel scaling law is further demonstrated by using strained graphene fluoride. These findings are expected to stimulate related studies in higher and lower dimensions, potentially resulting in a deeper understanding of excitonic effects in materials of all dimensionalities.

Role of the dispersion force in modeling the interfacial properties of molecule-metal interfaces: adsorption of thiophene on copper surfaces.

We present density functional theory calculations of the geometry, adsorption energy and electronic structure of thiophene adsorbed on Cu(111), Cu(110) and Cu(100) surfaces. Our calculations employ dispersion corrections and self-consistent van der Waals density functionals (vdW-DFs). In terms of speed and accuracy, we find that the dispersion-energy-corrected Revised Perdue-Burke-Enzerhof (RPBE) functional is the "best balanced" method for predicting structural and energetic properties, while vdW-DF is also highly accurate if a proper exchange functional is used. Discrepancies between theory and experiment in molecular geometry can be solved by considering x-ray generated core-holes. However, the discrepancy concerning the adsorption site for thiophene/Cu(100) remains unresolved and requires both further experiments and deeper theoretical analysis. For all the interfaces, the PBE functional reveals a covalent bonding picture which the inclusion of dispersive contributions does not change to a vdW one. Our results provide a comprehensive understanding of the role of dispersive forces in modelling molecule-metal interfaces.

Quantum efficiency of intermediate-band solar cells based on non-compensated n-p codoped TiO2.

As an appealing concept for developing next-generation solar cells, intermediate-band solar cells (IBSCs) promise to drastically increase the quantum efficiency of photovoltaic conversion. Yet to date, a standing challenge lies in the lack of materials suitable for developing IBSCs. Recently, a new doping approach, termed non-compensated n-p codoping, has been proposed to construct intermediate bands (IBs) in the intrinsic energy band gaps of oxide semiconductors such as TiO(2). We explore theoretically the optimal quantum efficiency of IBSCs based on non-compensated n-p codoped TiO(2) under two different design schemes. The first preserves the ideal condition that no electrical current be extracted from the IB. The corresponding maximum quantum efficiency for the codoped TiO(2) can reach 52.7%. In the second scheme, current is also extracted from the IB resulting in a further enhancement in the maximum efficiency to 56.7%. Our findings also relax the stringent requirement that the IB location be close to the optimum value, making it more feasible to realize IBSCs with high quantum efficiencies.

Suppression of grain boundaries in graphene growth on superstructured Mn-Cu(111) surface.

As undesirable defects, grain boundaries (GBs) are widespread in epitaxial graphene using existing growth methods on metal substrates. Employing density functional theory calculations, we first identify that the misorientations of carbon islands nucleated on a Cu(111) surface lead to the formation of GBs as the islands coalesce. We then propose a two-step kinetic pathway to effectively suppress the formation of GBs. In the first step, large aromatic hydrocarbon molecules are deposited onto a sqrt[3]×sqrt[3] superstructured Cu-Mn alloyed surface to seed the initial carbon clusters of a single orientation; in the second step, the seeded islands are enlarged through normal chemical vapor deposition of methane to form a complete graphene sheet. The present approach promises to overcome a standing obstacle in large scale single-crystal graphene fabrication.

Deriving carbon atomic chains from graphene.

Stable and rigid carbon atomic chains were experimentally realized by removing carbon atoms row by row from graphene through the controlled energetic electron irradiation inside a transmission electron microscope. The observed structural dynamics of carbon atomic chains such as formation, migration, and breakage were well explained by density-functional theory calculations. The method we reported here is promising to investigate all-carbon-based devices with the carbon atomic chains as the conducting channel, which can be regarded as the ultimate basic component of molecular devices.

Metal atom catalyzed enlargement of fullerenes.

A metal catalyzed enlargement of fullerenes has been demonstrated by in situ high-resolution transmission electron microscopy. It was found that carbon atoms and clusters can be continuously incorporated into a closed fullerene cage at a high temperature, leading to an increase in the diameter and consequently the formation of giant fullerene with the assist of adsorbed metal atoms. Density functional theoretical simulations indeed suggest that the activation energy for the carbon incorporation and the associated Stone-Wales transformation can be substantially reduced due to the presence of metal atoms, which should be of key importance for the fullerene growth.