Low band gap

Although cobalt oxides show great promise as supercapacitor electrode materials, their slow kinetics and low conductivity make them unsuitable for widespread application. We developed Ni and Cu-doped Co3 O4 nanoparticles (NPs) via a simple chemical co-precipitation method without the aid of a surfactant. The samples were analyzed for their composition, function group, band gap, structure/morphology, thermal property, surface area and electrochemical property using X-ray diffraction (XRD), ICP-OES, Fourier transform infrared (FTIR) spectroscopy, Ultraviolet-visible (UV-Vis), Scanning electron microscopy (SEM), Thermogravimetric analysis (TGA) and/or Differential thermal analysis (DTA), Brunauer-Emmett-Teller (BET), and Impedance Spectroscopy (EIS), Cyclic voltammetry (CV), respectively...

Extensive machine-learning-assisted research has been dedicated to predicting band gaps for perovskites, driven by their immense potential in photovoltaics. Yet, the effectiveness is often hampered by the lack of high-quality band gap data sets, particularly for perovskites involving d orbitals. In this work, we consistently calculate a large data set of band gaps with a high level of accuracy, which is rigorously validated by experimental and state-of-the-art GW band gaps. Leveraging this achievement, our machine-learning-derived descriptor exhibits exceptional universality and robustness, proving effectiveness not only for single and double, halide and oxide perovskites regardless of the underlying atomic structures but also for hybrid organic-inorganic perovskites...

In the current study, the effect of rGO ratio on the N- TiO2 has been synthesized through sol gel
method. The prepared N-TiO2/rGO composites were examined for humidity sensing applications.
The relationship between optical properties and the humidity sensing properties was studied. The
structure, morphology, and bonding interaction have been examined using XRD, FT-IR, PL and
HRTEM respectively. The average particle size as estimated from XRD and HRTEM was found
to be about 9nm...

Tuberculosis (TB) remains a major global health concern, necessitating the exploration of novel drug delivery systems to combat the challenges posed by conventional approaches. We investigated the potential of monolayer transition metal dichalcogenides (TMDs) as an innovative platform for efficient and targeted delivery of antituberculosis drugs. Specifically, the electronic and optical properties of prominent TB drugs, isoniazid (INH) and pyrazinamide (PZA), adsorbed on tungsten diselenide (WSe2 ) and tungsten disulfide (WS2 ) monolayers were studied using first-principles calculations based on density functional theory (DFT)...

CONTEXT: Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition, and charge state and their potential roles in catalysis. The characterization of these clusters is therefore a very important issue. One of the main experimental tools for characterizing their electronic structure is photoelectron spectroscopy. Theoretical computation completes the task by fully determining the structural properties and matching the theoretical predictions to the measured spectra...

Infrared (IR) solar cells, capable of converting low-energy IR photons to electron-hole pairs, are promising optoelectronic devices by broadening the utilization range of the solar spectrum to the short-wavelength IR region. The emerging PbS colloidal quantum dot (QD) IR solar cells attract much attention due to their tunable band gaps in the IR region, potential multiple exciton generation, and facile solution processing. In PbS QD solar cells, ZnO is commonly utilized as an electron transport layer (ETL) to establish a depleted heterostructure with a QD photoactive layer...

The thermal transport properties of mantle minerals are of paramount importance to understand the thermal evolution processes of the Earth. Here, we perform extensively structural searches of two-dimensional (2D) MgSiO3 monolayer by CALYPSO method and first-principles calculations. A stable MgSiO3 monolayer with Pmm 2 symmetry is uncovered, which possesses a wide indirect band gap of 4.39 eV. The calculations indicate the lattice thermal conductivities of MgSiO3 monolayer are 49.86 W/mK and 9.09 W/mK in x and y directions at room temperature...

Exploring new strategies to design non-precious and efficient electrocatalysts can provide a solution for sluggish electrocatalytic kinetics and sustainable hydrogen energy. Transition metal selenides are potential contenders for bifunctional electrocatalysis owing to their unique layered structure, low band gap, and high intrinsic activities. However, insufficient access to active sites, lethargic water dissociation, and structural degradation of active materials during electrochemical reactions limit their activities, especially in alkaline media...

Solution-processed high-performing ambipolar organic phototransistors (OPTs) can enable low-cost integrated circuits. Here, we demonstrate a heteroatom engineering approach to modify the electron affinity of a low band gap diketopyrrolopyrole (DPP) co-polymer, resulting in well-balanced charge transport, a more preferential edge-on orientation and higher crystallinity. Changing the comonomer heteroatom from sulfur (benzothiadiazole (BT)) to oxygen (benzooxadiazole (BO)) led to an increased electron affinity and introduced higher ambipolarity...

InAs/AlSb quantum cascade detectors (QCDs) grown strain-balanced on GaSb substrates are presented. This material system offers intrinsic performance-improving properties, like a low effective electron mass of the well material of 0.026 m 0 , enhancing the optical transition strength, and a high conduction band offset of 2.28 eV, reducing the noise and allowing for high optical transition energies. InAs and AlSb strain balance each other on GaSb with an InAs:AlSb ratio of 0.96:1. To regain the freedom of a lattice-matched material system regarding the optimization of a QCD design, submonolayer InSb layers are introduced...

Cu2 Sn1-x Gex S3 (CTGS) is a compound composed of relatively abundant elements in the crust of the earth. The band gap of CTGS can be tuned by substituting elements at the Sn and Ge sites, making it an attractive material for low-environmental-impact solar cells. In this study, CTGS thin films were fabricated with a controlled [Ge]/([Ge] + [Sn]) composition ratio (x) by combining the co-evaporation method and sulfurization in an infrared furnace. Furthermore, the effect of Na on the CTGS and changes in the solar cell properties were investigated by stacking and sulfurizing NaF on the precursor fabricated using the co-evaporation method...

Electron-electron interactions in materials lead to exotic many-body quantum phenomena, including Mott metal-insulator transitions (MITs), magnetism, quantum spin liquids, and superconductivity. These phases depend on electronic band occupation and can be controlled via the chemical potential. Flat bands in two-dimensional (2D) and layered materials with a kagome lattice enhance electronic correlations. Although theoretically predicted, correlated-electron Mott insulating phases in monolayer 2D metal-organic frameworks (MOFs) with a kagome structure have not yet been realised experimentally...

The copper-modified tubular carbon nitride (CTCN) with higher specific surface area and pore volume was prepared by a simple in-situ hydrolysis and self-assembly. Increased ∼4.7-fold and ∼2.3-fold degradation rate for a representative refractory water pollutant (Ibuprofen, IBP) were achieved with low-energy light source (LED, 420 ± 10 nm), as compared to graphitic carbon nitride (GCN) and tubular carbon nitride (TCN), respectively. The high efficiency of IBP removal was supported by narrow band gap (2...

Recent studies have reported that lead-halide perovskites are the most efficient energy-harvesting materials. Regardless of their high-output energy and structural stability, lead-based products have risk factors due to their toxicity. Therefore, lead-free perovskites that offer green energy are the expected alternatives. We have taken CsGeX3 (X= Cl, Br, and I) as lead-free halide perovskites
despite knowing the low power conversion rate. Herein, we have tried to study the mechanisms of enhancement of energy-harvesting capabilities involving an interplay between structure and electronic properties...

We investigate the effect of a magnetic field on the band structure of bilayer graphene with a magic twist angle of 1.08°. The coupling of a tight-binding model and the Peierls phase allows the calculation of the energy bands of periodic two-dimensional systems. For an orthogonal magnetic field, the Landau levels are dispersive, particularly for magnetic lengths comparable to or larger than the twisted bilayer cell size. A high in-plane magnetic field modifies the low-energy bands and gap, which we demonstrate to be a direct consequence of the minimal coupling...

p-type thin-film transistors (pTFTs) have proven to be a significant impediment to advancing electronics beyond traditional Si-based technology. A recent study suggests that a thin and highly crystalline Te layer shows promise as a channel for high-performance pTFTs. However, achieving this still requires specific conditions, such as a cryogenic growth temperature and an extremely thin channel thickness on the order of a few nanometers. These conditions critically limit the practical feasibility of the fabrication process...

The sensing of stress under harsh environmental conditions with high resolution has critical importance for a range of applications including earth's subsurface scanning, geological CO2 storage monitoring, and mineral and resource recovery. Using a first-principles density functional theory (DFT) approach combined with the theoretical modelling of the low-energy Hamiltonian, here, we investigate a novel approach to detect unprecedented levels of pressure by taking advantage of the solid-state electronic spin of nitrogen-vacancy (NV) centers in diamond...

Disposable bamboo chopsticks (DBCs) are difficult to recycle, which inevitably cause secondary pollution. Based on energy and environmental issues, we propose a facile strategy to fabricate floatable photocatalyst (fPC) coated onto DBCs, which can be flexibly used in water purification. The photocatalyst of titania and titanium carbide on bamboo (TiO2 /TiC@b) was successfully constructed from TiC-Ti powders and DBCs using a coating technique followed heat treatment in carbon powder, and the fPC exhibited excellent photocatalytic activity under visible light irradation...

The continued interest in 2D carbon allotropes stems from their unique structural and electronic characteristics, which are crucial for diverse applications. This work theoretically introduces PHOTH-Graphene (PHOTH-G), a novel 2D planar carbon allotrope formed by 4-5-6-7-8 carbon rings. PHOTH-G emerges as a narrow band gap semiconducting material with low formation energy, demonstrating good stability under thermal and mechanical conditions. This material has slight mechanical anisotropy with Young modulus and Poisson ratios varying between 7...

Seismic and mineralogical studies have suggested regions at Earth's core-mantle boundary may be highly enriched in FeO, reported to exhibit metallic behavior at extreme pressure-temperature (P-T) conditions. However, underlying electronic processes in FeO remain poorly understood. Here we explore the electronic structure of B1-FeO at extreme conditions with large-scale theoretical modeling using state-of-the-art embedded dynamical mean field theory (eDMFT). Fine sampling of the phase diagram reveals that, instead of sharp metallization, compression of FeO at high temperatures induces a gradual orbitally selective insulator-metal transition...