Low band gap

Bernal bilayer graphene (BLG) offers a highly flexible platform for tuning the band structure, featuring two distinct regimes. One is a tunable band gap induced by large displacement fields. Another is a gapless metallic band occurring at low fields, featuring rich fine structure consisting of four linearly dispersing Dirac cones and van Hove singularities. Even though BLG has been extensively studied experimentally, the evidence of this band structure is still elusive, likely due to insufficient energy resolution...

Two-dimensional conjugated metal-organic frameworks (2D c-MOFs) have garnered significant attention as promising electroactive materials for energy storage. However, their further applications have been hindered by low capacity, limited cycling life, and underutilization of the active sites. Herein, we introduce Cu-TBA (TBA = octahydroxyl tetrabenzoanthracene) with large conjugation units (narrow energy gap) and a unique rhombus topology as the cathode material for sodium-ion batteries (SIBs). Notably, Cu-TBA with a rhombus topology exhibits a high specific surface area (613 m2 g-1 ) and metallic band structure...

Photocatalytic disinfection is a promising technology with low cost and high efficiency. However, most of the current studies on photocatalytic disinfection ignore the widespread presence of natural organic matter (NOM) in water bodies, so the incomplete conclusions obtained may not be applicable. Herein, this paper systematically studied the influence of humic acid (HA), one of the most important components of NOM, on the photocatalytic inactivation of bacteriophage f2 with electrospinning Cu-TiO2 nanofibers...

Heat is an inexhaustible source of energy, and it can be exploited by thermoelectronics to produce electrical power or electrical responses. The search for a low-cost thermoelectric material that could achieve high efficiencies and can also be straightforwardly scalable has turned significant attention to the halide perovskite family. Here, we report the thermal voltage response of bismuth-based perovskite derivates and suggest a path to increase the electrical conductivity by applying chalcogenide doping. The films were produced by drop-casting or spin coating, and sulfur was introduced in the precursor solution using bismuth triethylxanthate...

The photocatalytic nitrogen reduction reaction (pNRR) is a clean technology that converts H2 O and N2 into NH3 under environmental conditions using inexhaustible sunlight. Herein, we designed a novel two-dimensional (2D) Janus TiSiGeN4 structure and evaluated the pNRR performance of the structure with the presence of nitrogen vacancies at different positions using density functional theory (DFT) calculations. The intrinsic dipoles in the Janus TiSiGeN4 structure generate a built-in electric field, which promotes the migration of photogenerated electrons and holes towards the (001) and (00-1) surfaces, respectively, to achieve efficient charge separation...

Large negative photoconductance (NPC) of SnO2 /TiO2 nanoparticles (NPs) heterostructure has been observed with thin film transistor (TFT) geometry and has been investigated using sub-bandgap light (blue) illumination. This negative photoconduction has been detected both in accumulation and depletion mode operation, which effectively reduces the carrier mobility ( μ ) of the TFT. Moreover, the threshold voltage ( V th ) widely shifted in the positive direction under illumination. The combined effects of the reduction of mobility and V th shifting led to a faster reduction of On (or Off) state current under illumination...

Low-dimensional Bi/Sb-based organic-inorganic metal halides (OIMHs) have attracted immense attention from the research community because of their structural diversity and efficient luminescence properties. Further understanding of the relationship between the structure and luminescence properties of these materials is of utmost importance for tuning the luminescence properties for various practical applications. Herein, we have synthesized two lead-free Bi/Sb-based novel OIMHs, (3,5-DMP)2 BiCl5 and (3,5-DMP)2 SbCl5 [(3,5-DMP) = 3,5-dimethylpiperidine], with zero-dimensional (0D) structures and crystallizing in triclinic ( P <mml:math xmlns:mml="https://www...

The structural and electronic properties of ReS2 different forms - three-dimensional bulk and two-dimensional monolayer - were studied within density functional theory and pseudopotentials. A method for standardizing the description of bulk unit cells and "artificial" slab unit cells for DFT research has been proposed. The preference of this method for studying zone dispersion has been shown. The influence of the vacuum layer thickness on specified special high-symmetry points is discussed. Electron band dispersion in both classical 3D Brillouin zones and transition to 2D Brillouin zones in the proposed two-dimensional approach using the Niggli form of the unit cell was compared...

Bottom-up synthesis from molecular precursors is a powerful route for the creation of novel synthetic carbon-based low-dimensional materials, such as planar carbon lattices. The wealth of conceivable precursor molecules introduces a significant number of degrees-of-freedom for the design of materials with defined physical properties. In this context, a priori knowledge of the electronic, vibrational and optical properties provided by modern ab initio simulation methods can act as a valuable guide for the design of novel synthetic carbon-based building blocks...

The presence of hematite (Fe2O3) clusters at low coverage on titanium dioxide (TiO2) sur-&#xD;face has been observed to enhance photocatalytic activity, while excess loading of hematite is&#xD;detrimental. We conduct a comprehensive density functional theory study of Fe2O3 clusters&#xD;adsorbed on the anatase TiO2 (101) surface to investigate the effect of Fe2O3 on TiO2. Our&#xD;study shows that TiO2 exhibits improved photocatalytic properties with hematite clusters at&#xD;low coverage, as evidenced by a systematic study conducted by increasing the number of cluster&#xD;adsorbates...

The present study reports on the selective and sensitive detection of metals using xanthan gum-capped chromia nanoparticles (XG-CrNPs). The nanoparticles were synthesized by the chemical reduction method using sodium borohydride and xanthan gum as the reducing and capping agents, respectively. The synthesis of XG-CrNPs was confirmed by the appearance of the two absorption peaks at 272 nm and 371 nm in the UV-visible region. The nanoparticles have been extensively characterized by FTIR, TEM-EDX, XRD, and TGA analyses...

Achieving low-resistance Ohmic contacts with a vanishing Schottky barrier is crucial for enhancing the performance of two-dimensional (2D) field-effect transistors (FETs). In this paper, we present a theoretical investigation of VS2 /WSe2 -vdWHs-FETs with a gate length ( L g ) in the range of 1-5 nm, using ab initio quantum transport simulations. The results show that a very low hole Schottky barrier height (-0.01 eV) can be achieved with perfect band offsets and reduced metal-induced gap states (MIGS), indicating the formation of p-type Ohmic contacts...

Terahertz (THz) continuous wave (CW) spectroscopy systems can offer extremely high spectral resolution over the THz band by photo-mixing high-performance telecommunications-band (1530-1565 nm) lasers. However, typical THz CW detectors in these systems use narrow band-gap photoconductors, which require elaborate material growth and generate relatively large detector noise. Here we demonstrate that two-step photon absorption in a nano-structured low-temperature grown GaAs (LT-GaAs) metasurface which enables switching of photoconductivity within approximately one picosecond...

One of the frontier research areas in the field of gas sensing is high-performance room temperature-based novel sensing materials, and new family of low-cost and eco-friendly carbon nanomaterials with a unique structure has attracted significant attention. In this work, we propose a novel low-cost flexible room temperature ammonia gas sensor based on nitrogen-doped carbon nano-onions/polypyrrole (NCNO-PPy) composite material mounted low-cost membrane substrate was synthesized by combining hydrothermal and in-situ chemical polymerization methods...

In this work Full Potential study performed on Lanthanum compounds to analyze its photovoltaic properties. Five different combinations of Lanthanum and Indium with phosphorus are chosen in this study are La3 P, La2 InP, LaIn2 P, LaP and InP. The optical, structural, thermoelectric, thermal, and electronic properties of all the above-mentioned compounds are analyzed using Density Functional Theory (DFT) applied in the WIEN2k software. Based on the analysis of electronic properties is concluded that La3 P, LaP, La2 InP and LaIn2 P are conductors whereas InP is semiconductor (direct band gap) with band gap (energy) value 0...

Photodriven chiral catalysis is the combination of photocatalysis and chiral catalysis and is considered one of the cleanest and most efficient methods for the synthesis of chiral compounds or drugs. Furthermore, due to the potential metal contamination associated with most metal-based catalysts, metal-free chiral photocatalysts are ideal candidates. In this work, we demonstrate that metal-free chiral carbon dots (CDs) exhibit size-dependent enantioselective photocatalytic activity. Using serine as the raw material, chiral CDs with well-defined structures and average sizes of 2...

Titanium dioxide (TiO2 ) is a well-known material for its biomedical applications, among which its implementation as a photosensitizer in photodynamic therapy has attracted considerable interest due to its photocatalytic properties, biocompatibility, high chemical stability, and low toxicity. However, the photoactivation of TiO2 requires ultraviolet light, which may lead to cell mutation and consequently cancer. To address these challenges, recent research has focused on the incorporation of metal dopants into the TiO2 lattice to shift the band gap to lower energies by introducing allowed energy states within the band gap, thus ensuring the harnessing of visible light...

Single-crystal membranes (SCMs) show great promise in the fields of sensors, light-emitting diodes, and photodetection. However, the growth of a large-area single-crystal membranes is challenging. We report a new organic-inorganic SCMs [HCMA]2 CuBr4 (HCMA = cyclohexanemethylamine) crystallized at the gas-liquid interface. It also has low-temperature ferromagnetic order, high-temperature dielectric anomalies, and narrow band gap indirect semiconductor properties. Specifically, the reversible phase transition of the compound occurs at 350/341 K on cooling/heating and exhibits dielectric anomalies and stable switching performance near the phase transition temperature...

\textit{Holey Graphene} (HG) is a widely used graphene material for the synthesis of high-purity and highly crystalline materials. The electronic properties of a periodic distribution of lattice holes are explored here, demonstrating the emergence of flat bands. It is established that such flat bands arise as a consequence of an induced sublattice site imbalance, i.e., by having more sites in one of the graphene's bipartite sublattice than in the other. This is equivalent to the breaking of a path-exchange symmetry...

The facilegreen synthesis techniqueis becoming more and more important, and it has been proposed as a potential substitute for chemical techniques. The current study describes a low-cost, environmentally friendly method for producing tungsten trioxide (WO3 ) and tantalum (Ta) doped WO3 nanoparticles that uses 15 % (w/v) Azadirachta indica (Neem) leaf extract and different concentrations of Ta dopant (1 to 5 %) due to its well-matched ionic radius with WO3 . Various techniques FESEM, TEM, EDX, BET, UV-Vis and PL, XRD, and FTIR were used to illustrate the morphological, elemental, optical, structural, and vibrational analysis of the synthesized nanoparticles respectively...