High-throughput arousing interconnected interfaces for excellent sodium storage chemistry.

Heterostructures endow electrochemical hybrids with promising energy storage properties owing to synergistic effects and interfacial interaction. However, developing a facile but effective approach to maximize interface effects is crucial but challenging. Herein, a bimetallic sulfide/carbon heterostructure is realized in a confined carbon network via a high-throughput template-assisted strategy to induce highly active and stable electrode architecture.

Organic molecule functionalized lead sulfide hybrid system for energy storage and field dependent polarization performances.

A wet chemical route is reported for synthesising organic molecule stabilized lead sulfide nanoparticles. The dielectric capacitance, energy storage performances and field-driven polarization of the organic-inorganic hybrid system are investigated in the form of a device under varying temperature and frequency conditions. The structural analysis confirmed the formation of the monoclinic phase of lead sulfide within the organic network.

Detecting Air Pollutant Molecules Using Tube-Shaped Single Electron Transistor.

An air pollution detector is proposed based on a tube-shaped single-electron transistor (SET) sensor. By monitoring the flow control component of the detector, each air pollutant molecule can be placed at the center of a SET nanopore and is treated as an island of the SET device in the same framework. Electron transport in the SET was incoherent, and the performances of the SET were sensitive at the single molecule level.

Crystalline-to-Amorphous Phase Transformation in CuO Nanowires for Gaseous Ionization and Sensing Application.

We report a dramatic reduction of operation voltage of a CuO nanowire-based ionization gas sensor due to the crystalline-to-amorphous phase transformation. The structural change is attributed to the ion bombardment and heating effect during the initial discharge, which brings about the formation of abundant nanocrystallites and surface states favoring gaseous ionization. The gas-sensing properties of the CuO nanowire sensor are confirmed by differentiating various types or concentrations of volatile organic compounds diluted in nitrogen, with a low detection limit at the ppm level.

Replacing the cyano (-C[triple bond, length as m-dash]N) group to design environmentally friendly fused-ring electron acceptors.

The cyano-group (-C[triple bond, length as m-dash]N) is an electron-withdrawing group, which has been widely used to construct high-performance fused-ring electron acceptors (FREAs). Benefiting from these FREAs, the power conversion efficiency of organic solar cells has recently exceeded 18%. However, malononitrile is a highly toxic substance used to introduce -C[triple bond, length as m-dash]N during the synthesis of these FREAs.

Gas-solid interfacial charge transfer in volatile organic compound detection by CuCrOnanoparticles.

Nanostructured metal oxide semiconductors have received great attention used as the chemiresistive layer of gas sensor to detect the volatile organic compound recently. As indispensable complementary parts for dominative n-type semiconductors, the p-type metal oxides based gas sensors fail to be studied sufficiently, which hampers their practical applications. In this work, the p-type delafossite CuCrOnanoparticles were synthesized, characterized, and tested for gas sensing, followed by the first principles calculations to simulate the generation of chemiresistive signal.

Atomic Bonding and Electronic Binding Energy of Two-Dimensional Bi/Li(110) Heterojunctions via BOLS-BB Model.

Combining the bond-order-length-strength (BOLS) and atomic bonding and electronic model (BB model) with density functional theory (DFT) calculations, we studied the atomic bonding and electronic binding energy behavior of Bi atoms adsorbed on the Li(110) surface. We found that the Bi atoms adsorbed on the Li(110) surface form two-dimensional (2D) geometric structures, including letter-, hexagon-, galaxy-, crown-, field-, and cobweb-shaped structures. Thus, we obtained the following quantitative information: (i) the field-shaped structure can be considered the bulk structure; (ii) the field-shaped structure of Bi atom formation has a 5d energy level of 22.

Understanding atomic bonding and electronic distributions of a DNA molecule using DFT calculation and BOLS-BC model.

Deoxyribonucleic acid (DNA) is an important molecule that has been extensively researched, mainly due to its structure and function. Herein, we investigated the electronic behavior of the DNA molecule containing 1008 atoms using density functional theory. The bond-charge (BC) model shows the relationship between charge density and atomic strain.

Construction of ultra-stable trinickel disulphide (NiS)/polyaniline (PANI) electrodes based on carbon fibers for high performance flexible asymmetric supercapacitors.

Highly flexible supercapacitors (SCs) have attracted significant attention in modern electronics. However, it has been found that flexible, metal sulfide-based electrodes usually suffer from corrosion, instability and low conductivity, which significantly limits their large scale application. Herein, we report on an electrode comprised of highly stable, free-standing carbon fiber/trinickel disulphide covered with polyaniline (CF/NiS@PANI).

Functionalizing triptycene to create 3D high-performance non-fullerene acceptors.

Non-fullerene acceptors have been widely investigated for organic solar cells (OSCs). In particular, fused-ring electron acceptors (FREAs), composed of two strongly electron-withdrawing end groups connected by a planar fused-ring core, have been successfully applied to develop high-performance OSCs (>16%). In this work, we proposed two novel 3D FREAs named BFT-3D and BFTT-3D, which can reduce the formation of crystalline domains and increase the interface with donors to promote exciton separation.

Electronic structure of two-dimensional In and Bi metal on BN nanosheets.

The electronic structures of two-dimensional (2D) indium (In) and bismuth (Bi) metal on BN nanosheets are systematically studied using hybrid density functional theory (DFT). We found that 2D In and Bi metal effectively modulate the band gap of a BN nanosheet. We also found that the indirect band gap of the 2D In and Bi metal electronic structures are 0.

The Band-Gap Modulation of Graphyne Nanoribbons by Edge Quantum Entrapment.

Using ab initio calculation coupled with the bond-order-length-strength (BOLS) approximation, we investigate the configurations and electronic properties of (, )-graphyne nanoribbons (GYNRs) with armchair (AGYNRs) and zigzag (ZGYNRs) edges. Our investigation shows that the armchair-edged -GYNRs and all -GYNRs are semiconductors with suitable band-gaps, and that their band-gaps increase as the widths of nanoribbons decrease; on the other hand, zigzag-edged -GYNRs appear to be zero-band-gap materials. Observation results suggest that (i) atomic undercoordination shortens and stiffens the C-C bond, which contributes to the Hamiltonian and hence widens the band-gap intrinsically; (ii) zigzag-edged -GYNRs lack a band-gap due to the edge-undercoordinated atoms lacking the energy to open the -graphyne gap; and (iii) the edge-undercoordination of atoms occurs during charge entrapment.

Size modulation electronic and optical properties of phosphorene nanoribbons: DFT-BOLS approximation.

DFT and BOLS approximations were carried out to study the electronic and optical properties of different sizes of black phosphorus nanoribbons (PNRs) with either zigzag- or armchair-terminated edges. PNRs exhibit a nearly direct bandgap, the size of which is strongly increased because of quantum effects. Meanwhile, the bandgap energies of these two kinds of edge PNRs reveal an excellent size dependency.

Electronic binding energy and thermal relaxation of Li and LiNa atomic alloying clusters.

We examined the effects of atomic hetero- and under-coordination on the relaxation of the interatomic bonding and electronic binding energy of Li and LiNa cluster alloying using a combination of the bond-order-length-strength correlation and density functional theory calculations. We found that bond nature alteration by heterocoordination, bond relaxation by thermal excitation and atomic coordination contribute intrinsically to the core-level energy shifts with resolution of the binding energy at the atomic sites of terrace edges, facets, and bulk of the LiNa alloy nanoclusters. Our strategies may simplify the complexity of core electron binding energies in analyzing the experimental data of the irregularly coordinating atoms.

Atomistic bond relaxation, energy entrapment, and electron polarization of the RbN and CsN clusters (N ≤ 58).

We systematically examined the effect of atomic undercoordination on the performance of bonds and electrons of Rb and Cs atomic clusters and their solid skins using a combination of photoelectron spectrometric analysis and density functional theory calculations. Results show that atomic coordination number reduction shortens the bonds by up to 30% for the Rb13 and Cs13 clusters, which densifies the local electrons and entraps their binding energies. Consistency between predictions and observations revealed that the Rb 4p level shifts from 13.

Skin Bond Electron Relaxation Dynamics of Germanium Manipulated by Interactions with H2 , O2 , H2 O, H2 O2 , HF, and Au.

Although germanium performs amazingly well at sites surrounding hetero-coordinated impurities and under-coordinated defects or skins with unusual properties, having important impact on electronic and optical devices, understanding the behavior of the local bonds and electrons at such sites remains a great challenge. Here we show that a combination of density functional theory calculations, zone-resolved X-ray photoelectron spectroscopy, and bond order length strength correlation mechanism has enabled us to clarify the physical origin of the Ge 3d core-level shift for the under-coordinated (111) and (100) skin with and without hetero-coordinated H2 , O2 , H2 O, H2 O2 , HF impurities. The Ge 3d level shifts from 27.

Coordination-Resolved Spectrometrics of Local Bonding and Electronic Dynamics of Au Atomic Clusters, Solid Skins, and Oxidized Foils.

By using combination of bond-order-length-strength (BOLS) correlation, the tight-binding (TB) approach, and zone-selective photoelectron spectroscopy (ZPS), we were able to resolve local bond relaxation and the associated 4f7/2 core-level shift of Au atomic clusters, Au(100, 110, 111) skins, and Au foils exposed to ozone for different lengths of time. In addition to quantitative information, such as local bond length, bond energy, binding-energy density, and atomic cohesive energy, the results confirm our predictions that bond-order deficiency shortens and stiffens the bond between undercoordinated atoms, which results in local densification and quantum entrapment of bonding electrons. The entrapment perturbs the Hamiltonian, and hence, shifts the core-level energy accordingly.