Electronic and optical properties of Nb/V-doped WS2 monolayer: A first-principles study.

The electronic, dielectric, and optical properties of pure and Nb/V-doped WS2 monolayer are being investigated using the first-principles density functional theory (DFT). The electronic band structure calculations reveal that the pure and doped WS2 monolayer is a direct band gap semiconductor. It is seen that the doping not only slightly reduces the band gap but also changes the n-type character of pure WS2 monolayer to the p-type character. Hence, it may be useful for channel material in field effect transistors (FETs). Moreover, the optical studies reveal that the WS2 monolayer shows a significantly good optical response. However, a small ultraviolet shift is observed in the optical response of the doped case compared to the pristine WS2 monolayer. This study suggests that the WS2 monolayer can be a possible optical material for optoelectronic applications, and it can also be a replacement of MoS2 -based future electronics and optoelectronics.

A comprehensive study on the electronic structure, dielectric and optical properties of alkali-earth metals and transition metal hydroxides M(OH)2.

In the present work, the physical properties of alkali-earth metal and transition metal hydroxides are comprehensively investigated using the density functional theory. Here, the alkali-earth metals Ca, Mg, and transition metals Cd, Zn are considered from the II-A and II-B groups in the periodic table of elements. The first principle electronic structure calculations show that these bulk hydroxide materials are direct band gap material. Ca(OH)2 and Mg(OH)2 exhibit an insulating behavior with a very large band gap. However, Cd(OH)2 and Zn(OH)2 are found to be wide band gap semiconductors. The dielectric and optical studies reveal that these materials have a high degree of anisotropy. Hence, the light propagation in these materials behaves differently in the direction perpendicular and parallel to the optical axis, and exhibits birefringence. Therefore, these materials may be useful for optical communication. The calculated electron energy loss suggests that these materials can also be used for unwanted signal noise suppression. The wide band gap makes them useful for high-power applications. Moreover, Ca(OH)2 and Mg(OH)2 are found to be suitable for dielectric medium.

Optical and dielectric response of two-dimensional WX2 (X = Cl, O, S, Se, Te) monolayers: A comprehensive study based on density functional theory.

Here, we study the dielectric and optical properties of two-dimensional (2D) WX2 monolayers, where X is Cl, O, S, Se, and Te. First principle electronic band structure calculations reveal that all materials are direct band gap semiconductors except WO2 and WCl2 , which are found to be indirect band gap semiconducting 2D materials. The dielectric response of these materials is also systematically investigated. The obtained results suggest that these materials are suitable as dielectric materials to suppress unwanted signal noise. The optical properties of these 2D materials, such as absorption, reflection and extinction coefficients, refractive index, and optical conductivity, are also calculated from the dielectric function. It is found that these materials exhibit excellent optical response. The present electronic, dielectric, and optical findings indicate that WX2 monolayers have an opportunity in electronic, optical, and optoelectronic device applications.

Electronic, transport, magnetic, and optical properties of graphene nanoribbons and their optical sensing applications: A comprehensive review.

Low dimensional materials have attracted great research interest from both theoretical and experimental point of views. These materials exhibit novel physical and chemical properties due to the confinement effect in low dimensions. The experimental observations of graphene open a new platform to study the physical properties of materials restricted to two dimensions. This featured article provides a review on the novel properties of quasi one-dimensional (1D) material known as graphene nanoribbon. Graphene nanoribbons can be obtained by unzipping carbon nanotubes (CNT) or cutting the graphene sheet. Alternatively, it is also called the finite termination of graphene edges. It gives rise to different edge geometries, namely zigzag and armchair, among others. There are various physical and chemical techniques to realize these materials. Depending on the edge type termination, these are called the zigzag and armchair graphene nanoribbons (ZGNR and AGNR). These edges play an important role in controlling the properties of graphene nanoribbons. The present review article provides an overview of the electronic, transport, optical, and magnetic properties of graphene nanoribbons. However, there are different ways to tune these properties for device applications. Here, some of them, such as external perturbations and chemical modifications, are highlighted. Few applications of graphene nanoribbon have also been briefly discussed.

Microstructural tuning and band gap engineering of calcium hydroxides: a novel approach by pH variation.

Here we report a simple, inexpensive, energy benign, yet novel pH-driven chemical precipitation technique to achieve microstructural and band gap engineering of calcium hydroxide nanoparticles (CHNPs). The chemical precipitation route involved the use of 0.4-1.6 M Ca(NO3 )2 .4H2 O solutions as the precursor and 1 M NaOH solution as the precipitator. The simple variation in precursor molarity induces a pH change from about 12.4 to 11.3 in the reactant solution. The CHNPs characterized by X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), Fourier transform infrared spectroscopy (FTIR), dynamic light scattering (DLS), and ultraviolet-visible (UV-Vis) spectroscopy techniques confirm a jump of nanocrystallite size from ~50-70 nm with a concomitant reduction of direct optical band gap energy from ~5.38-5.26 eV. The possible mechanisms that could be operative behind obtaining microstructurally tuned (MT)-CHNPS and band gap engineering (BGE) are discussed from both theoretical and physical process perspectives. Furthermore, the implications of these novel results for possible futuristic applications are briefly hinted upon.

Optical band gap enhancements of chemically synthesized α-Ni(OH)2 nanoparticles by a novel technique: Precipitator molarity variation.

Nickel hydroxide nanoparticles (NHNPs) are extremely important semiconducting materials for applications in energy storage and energy harvesting devices. This study uses a novel variation in molarity of the sodium hydroxide (NaOH) precipitator solution to enhance the direct optical band gap in the NHNPs chemically synthesized by using nickel nitrate hexahydrate (Ni(NO3 )2 ·6H2 O) as the precursor. The simple, energy benign chemical precipitation route involved the usage of 1 M (Ni(NO3 )2 ·6H2 O) solutions as the precursor and 0.4 M, 0.6 M, and 0.8 M NaOH solutions as the precipitator solutions. The simple variation in precipitator molarity induces an increase in pH from about 6.9 to 7.5 of the reactant solution. As the molarity of the precursor solution does not change, the change in pH of the reactant solution is equivalent to the change in the pH of the precipitator solution. The NHNPs characterized by X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), dynamic light scattering (DLS), Fourier-transform infrared (FTIR) and ultraviolet-visible (UV-vis) techniques confirm a reduction of the nanocrystallite size from about 6.8 to 4.5 nm with a concomitant enhancement in the direct optical band gap energy from about 2.64 to 2.74 eV. The possible mechanisms that could be operative behind obtaining microstructurally tuned (MT)-NHNPs and band gap engineering (BGE) of the MT-NHNPs are discussed from both theoretical and physical process perspectives. Further, the implications of these novel results for possible future applications are briefly touched upon. The reported results might be useful to assess the material as an active electrode to improve the performance of batteries.

Recent advances in ZnO nanostructure as a gas-sensing element for an acetone sensor: a short review.

Air pollution is a severe concern globally as it disturbs the health conditions of living beings and the environment because of the discharge of acetone molecules. Metal oxide semiconductor (MOS) nanomaterials are crucial for developing efficient sensors because of their outstanding chemical and physical properties, empowering the inclusive developments in gas sensor productivity. This review presents the ZnO nanostructure state of the art and notable growth, and their structural, morphological, electronic, optical, and acetone-sensing properties. The key parameters, such as response, gas detection limit, sensitivity, reproducibility, response and recovery time, selectivity, and stability of the acetone sensor, have been discussed. Furthermore, gas-sensing mechanism models based on MOS for acetone sensing are reported and discussed. Finally, future possibilities and challenges for MOS (ZnO)-based gas sensors for acetone detection have also been explored.

WS2 Nanorod as a Remarkable Acetone Sensor for Monitoring Work/Public Places.

Here, we report the synthesis of the WS2 nanorods (NRs) using an eco-friendly and facile hydrothermal method for an acetone-sensing application. This study explores the acetone gas-sensing characteristics of the WS2 nanorod sensor for 5, 10, and 15 ppm concentrations at 25 °C, 50 °C, 75 °C, and 100 °C. The WS2 nanorod sensor shows the highest sensitivity of 94.5% at 100 °C for the 15 ppm acetone concentration. The WS2 nanorod sensor also reveals the outstanding selectivity of acetone compared to other gases, such as ammonia, ethanol, acetaldehyde, methanol, and xylene at 100 °C with a 15 ppm concentration. The estimated selectivity coefficient indicates that the selectivity of the WS2 nanorod acetone sensor is 7.1, 4.5, 3.7, 2.9, and 2.0 times higher than xylene, acetaldehyde, ammonia, methanol, and ethanol, respectively. In addition, the WS2 nanorod sensor also divulges remarkable stability of 98.5% during the 20 days of study. Therefore, it is concluded that the WS2 nanorod can be an excellent nanomaterial for developing acetone sensors for monitoring work/public places.

Exploring the Capability of Cu-MoS2 Catalysts for Use in Electrocatalytic Overall Water Splitting.

Herein, we prepare MoS2 and Cu-MoS2 catalysts using the solvothermal method, a widely accepted technique for electrocatalytic overall water-splitting applications. TEM and SEM images, standard tools in materials science, provide a clear view of the morphology of Cu-MoS2. HRTEM analysis, a high-resolution imaging technique, confirms the lattice spacing, lattice plane, and crystal structure of Cu-MoS2. HAADF and corresponding color mapping and advanced imaging techniques reveal the existence of the Cu-doping, Mo, and S elements in Cu-MoS2. Notably, Cu plays a crucial role in improving the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) of the Cu-MoS2 catalyst as compared with the MoS2 catalyst. In addition, the Cu-MoS2 catalyst demonstrates significantly lower overpotential (167.7 mV and 290 mV) and Tafel slopes (121.5 mV dec-1 and 101.5 mV dec-1), standing at -10 mA cm-2 and 10 mA cm-2 for HER and OER, respectively, compared to the MoS2 catalyst. Additionally, the Cu-MoS2 catalyst displays outstanding stability for 12 h at -10 mA cm-2 of HER and 12 h at 10 mA cm-2 of OER using chronopotentiaometry. Interestingly, the Cu-MoS2‖Cu-MoS2 cell displays a lower cell potential of 1.69 V compared with the MoS2‖MoS2 cell of 1.81 V during overall water splitting. Moreover, the Cu-MoS2‖Cu-MoS2 cell shows excellent stability when using chronopotentiaometry for 18 h at 10 mA cm-2.

ZnS Quantum Dot Based Acetone Sensor for Monitoring Health-Hazardous Gases in Indoor/Outdoor Environment.

This study reports the ZnS quantum dots (QDs) synthesis by a hot-injection method for acetone gas sensing applications. The prepared ZnS QDs were characterized by X-ray diffraction (XRD) and transmission electron microscopy analysis. The XRD result confirms the successful formation of the wurtzite phase of ZnS, with a size of ~5 nm. Transmission electron microscopy (TEM), high-resolution TEM (HRTEM), and fast Fourier transform (FFT) images reveal the synthesis of agglomerated ZnS QDs with different sizes, with lattice spacing (0.31 nm) corresponding to (111) lattice plane. The ZnS QDs sensor reveals a high sensitivity (92.4%) and fast response and recovery time (5.5 s and 6.7 s, respectively) for 100 ppm acetone at 175 °C. In addition, the ZnS QDs sensor elucidates high acetone selectivity of 91.1% as compared with other intrusive gases such as ammonia (16.0%), toluene (21.1%), ethanol (26.3%), butanol (11.2%), formaldehyde (9.6%), isopropanol (22.3%), and benzene (18.7%) for 100 ppm acetone concentration at 175 °C. Furthermore, it depicts outstanding stability (89.1%) during thirty days, with five day intervals, for 100 ppm at an operating temperature of 175 °C. In addition, the ZnS QDs acetone sensor elucidates a theoretical detection limit of ~1.2 ppm at 175 °C. Therefore, ZnS QDs can be a promising and quick traceable sensor nanomaterial for acetone sensing applications.

A novel RGO/N-RGO supercapacitor architecture for a wide voltage window, high energy density and long-life via voltage holding tests.

Here, we demonstrated a unique symmetric supercapacitor (SSC) device architecture based on reduced graphene oxide (RGO) and nitrogen-doped RGO (N-RGO) electrodes. The RGO/N-RGO SSC shows a wide voltage window (2.2 V), high energy density (106.3 W h kg-1), and ultra-high power density (15184.8 W kg-1). The RGO/N-RGO SSC also delivers outstanding stability of 95.5% over 10 000 galvanostatic charging-discharging tests and 90.5% over 8 h of voltage holding tests. Additionally, this work explores a better understanding of leakage current and self-discharge mechanisms, which justifies the excellent state of health of the RGO/N-RGO SSC device.